[email protected]
CAS 1005640-17-4 methyl 2-(3-methyl-4-nitro-1H-pyrazol-1-yl)acetate molecular structure lightbox
CAS RN: 1005640-17-4

methyl 2-(3-methyl-4-nitro-1H-pyrazol-1-yl)acetate

  • Product code: SSC-001169
GET A QUOTE
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
Request Bulk Quote

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 1005640-17-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1005640-17-4 / methyl 2-(3-methyl-4-nitropyrazol-1-yl)acetate

Methyl 2-(3-methyl-4-nitro-1H-pyrazol-1-yl)acetate | methyl (3-methyl-4-nitro-1H-pyrazol-1-yl)acetate | MFCD04967344

Standard CAS: 1005640-17-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1005640-17-4
Multi CAS
No
Molecular Formula
C7H9N3O4
Molecular Weight
199.160000
Exact Mass
199.059306
SMILES
CC1=NN(C=C1[N+](=O)[O-])CC(=O)OC
InChI
InChI=1S/C7H9N3O4/c1-5-6(10(12)13)3-9(8-5)4-7(11)14-2/h3H,4H2,1-2H3
InChIKey
HSDMJNVKZOKGSY-UHFFFAOYSA-N
Synonyms
Methyl 2-(3-methyl-4-nitro-1H-pyrazol-1-yl)acetate methyl (3-methyl-4-nitro-1H-pyrazol-1-yl)acetate MFCD04967344 methyl 2-(3-methyl-4-nitropyrazol-1-yl)acetate methyl 2-(3-methyl-4-nitropyrazolyl)acetate

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
45.63
TPSA
87.26

LogP / Solubility

WLOGP
0.27
MLOGP
0.24
XLogP3
0.5
Consensus LogP
0.34
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us