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CAS 1204246-72-9 3-Nitro-1H-pyrazole-5-carbonitrile molecular structure lightbox
CAS RN: 1204246-72-9

3-Nitro-1H-pyrazole-5-carbonitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251010 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1204246-72-9
  • Purity/Analytical Methods: >99.0%
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1204246-72-9 / 5-nitro-1H-pyrazole-3-carbonitrile

3-nitro-1H-pyrazole-5-carbonitrile | 5-nitro-1H-pyrazole-3-carbonitrile | MFCD19691704

Standard CAS: 1204246-72-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1204246-72-9
Multi CAS
No
Molecular Formula
C4H2N4O2
Molecular Weight
138.080000
Exact Mass
138.017775
SMILES
C1=C(NN=C1C#N)[N+](=O)[O-]
InChI
InChI=1S/C4H2N4O2/c5-2-3-1-4(7-6-3)8(9)10/h1H,(H,6,7)
InChIKey
OCDDVYNBKVIRIU-UHFFFAOYSA-N
Synonyms
3-nitro-1H-pyrazole-5-carbonitrile 5-nitro-1H-pyrazole-3-carbonitrile MFCD19691704 1H-Pyrazole-3-carbonitrile, 5-nitro- 3-nitropyrazole-5-carbonitrile

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
29.96
TPSA
95.61

LogP / Solubility

WLOGP
0.19
MLOGP
0.16
XLogP3
0.4
Consensus LogP
0.25
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-0.83
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.83
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)
-3.43

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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