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CAS 1001419-82-4 (3-NITRO-PYRAZOL-1-YL)-METHANOL molecular structure lightbox
CAS RN: 1001419-82-4

(3-NITRO-PYRAZOL-1-YL)-METHANOL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250609 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1001419-82-4
  • Purity/Analytical Methods: >99.0%
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1001419-82-4 / (3-nitropyrazol-1-yl)methanol

(3-nitro-1H-pyrazol-1-yl)methanol | (3-nitropyrazol-1-yl)methanol | (3-Nitro-pyrazol-1-yl)-methanol

Standard CAS: 1001419-82-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1001419-82-4
Multi CAS
No
Molecular Formula
C4H5N3O3
Molecular Weight
143.100000
Exact Mass
143.033091
SMILES
C1=CN(N=C1[N+](=O)[O-])CO
InChI
InChI=1S/C4H5N3O3/c8-3-6-2-1-4(5-6)7(9)10/h1-2,8H,3H2
InChIKey
GCAYWNIVYPFESS-UHFFFAOYSA-N
Synonyms
(3-nitro-1H-pyrazol-1-yl)methanol (3-nitropyrazol-1-yl)methanol (3-Nitro-pyrazol-1-yl)-methanol MFCD05667183 (3-nitropyrazolyl)methan-1-ol

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
31.1
TPSA
81.19

LogP / Solubility

WLOGP
-0.26
MLOGP
-0.23
XLogP3
-0.3
Consensus LogP
-0.26
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-0.55
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.62
Class (SILICOS-IT)
Very 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)
-3.78

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

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