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CAS 1956389-91-5 1-butyl-4-Nitroso-1H-pyrazol-5-amine hydrochloride molecular structure lightbox
CAS RN: 1956389-91-5

1-butyl-4-Nitroso-1H-pyrazol-5-amine hydrochloride

  • Product code: SSC-092528
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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 1956389-91-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1956389-91-5 / 1-butyl-4-nitrosopyrazol-5-amine;hydrochloride

Standard CAS: 1956389-91-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956389-91-5
Multi CAS
No
Molecular Formula
C7H13ClN4O
Molecular Weight
204.660000
Exact Mass
204.077789
SMILES
CCCCN1C(=C(C=N1)N=O)N.Cl
InChI
InChI=1S/C7H12N4O.ClH/c1-2-3-4-11-7(8)6(10-12)5-9-11;/h5H,2-4,8H2,1H3;1H
InChIKey
QQQPDRQHSLTNRP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
54.25
TPSA
73.27

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
2.09
Consensus LogP
2.01
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

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

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