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CAS 139756-23-3 1-METHYL-5-(2-PROPOXY-PHENYL)-3-PROPYL-1,6-DIHYDRO-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE molecular structure lightbox
CAS RN: 139756-23-3

1-METHYL-5-(2-PROPOXY-PHENYL)-3-PROPYL-1,6-DIHYDRO-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE

  • Product code: SSC-050316
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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: 1g
  • 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 139756-23-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

139756-23-3 / 1-methyl-5-(2-propoxyphenyl)-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

Standard CAS: 139756-23-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139756-23-3
Multi CAS
No
Molecular Formula
C18H22N4O2
Molecular Weight
326.400000
Exact Mass
326.174276
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=CC=CC=C3OCCC)C
InChI
InChI=1S/C18H22N4O2/c1-4-8-13-15-16(22(3)21-13)18(23)20-17(19-15)12-9-6-7-10-14(12)24-11-5-2/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,19,20,23)
InChIKey
HENRNIWWYFTGBQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.39
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
94.35
TPSA
72.8

LogP / Solubility

WLOGP
3.06
MLOGP
2.71
XLogP3
3.1
Consensus LogP
2.96
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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