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CAS 1000994-24-0 5-Tert-Butyl 7-Ethyl 6,7-Dihydro-1H-Pyrazolo[4,3-C]Pyridine-5,7(4H)-Dicarboxylate molecular structure lightbox
CAS RN: 1000994-24-0

5-Tert-Butyl 7-Ethyl 6,7-Dihydro-1H-Pyrazolo[4,3-C]Pyridine-5,7(4H)-Dicarboxylate

  • Product code: SSC-000422
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1000994-24-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1000994-24-0 / 5-O-tert-butyl 7-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5,7-dicarboxylate

1000994-24-0 | 5-tert-Butyl 7-ethyl 6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5,7(4H)-dicarboxylate | MFCD27997389

Standard CAS: 1000994-24-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000994-24-0
Multi CAS
No
Molecular Formula
C14H21N3O4
Molecular Weight
295.330000
Exact Mass
295.153206
SMILES
CCOC(=O)C1CN(CC2=C1NN=C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H21N3O4/c1-5-20-12(18)10-8-17(13(19)21-14(2,3)4)7-9-6-15-16-11(9)10/h6,10H,5,7-8H2,1-4H3,(H,15,16)
InChIKey
NDPZNTWXVIAYLR-UHFFFAOYSA-N
Synonyms
1000994-24-0 5-tert-Butyl 7-ethyl 6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5,7(4H)-dicarboxylate MFCD27997389 MFCD16251075 5-(tert-Butyl) 7-ethyl 1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5,7-dicarboxylate

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
74.61
TPSA
84.52

LogP / Solubility

WLOGP
1.81
MLOGP
1.6
XLogP3
0.9
Consensus LogP
1.44
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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