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CAS 1048925-02-5 3-methyl-5-nitro-1H-pyrazole molecular structure lightbox
CAS RN: 1048925-02-5

3-methyl-5-nitro-1H-pyrazole

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Batchno.20260412 5g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1048925-02-5
  • Purity/Analytical Methods: >99.0%
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1048925-02-5 / 3-methyl-5-nitro-1H-pyrazole

5-methyl-3-nitro-1h-pyrazole | DTXSID30955892 | RefChem:537092

Standard CAS: 1048925-02-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1048925-02-5
Multi CAS
No
Molecular Formula
C4H5N3O2
Molecular Weight
127.100000
Exact Mass
127.038176
SMILES
CC1=NNC(=C1)[N+](=O)[O-]
InChI
InChI=1S/C4H5N3O2/c1-3-2-4(6-5-3)7(8)9/h2H,1H3,(H,5,6)
InChIKey
ASURMMBYYOJOTQ-UHFFFAOYSA-N
Synonyms
5-methyl-3-nitro-1h-pyrazole DTXSID30955892 RefChem:537092 DTXCID601383873 675-376-8

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
29.98
TPSA
71.82

LogP / Solubility

WLOGP
0.63
MLOGP
0.54
XLogP3
0.8
Consensus LogP
0.66
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.13
Class (SILICOS-IT)
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)
-3.05

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501

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