3-chloro-5-methyl-4-nitro-1H-pyrazole

C4H4ClN3O2 — CID 23256

IUPAC3-chloro-5-methyl-4-nitro-1H-pyrazole
SMILESCc1[nH]nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C4H4ClN3O2/c1-2-3(8(9)10)4(5)7-6-2/h1H3,(H,6,7)
InChIKeyZCHRCALASPNJEQ-UHFFFAOYSA-N
MW161.55 g/mol
LogP1.28
Rot. Bonds1

About 3-chloro-5-methyl-4-nitro-1H-pyrazole

3-chloro-5-methyl-4-nitro-1H-pyrazole (PubChem CID 23256) has the molecular formula C4H4ClN3O2 and a molecular weight of 161.55 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name3-chloro-5-methyl-4-nitro-1H-pyrazole
PubChem CID23256
Molecular FormulaC4H4ClN3O2
Molecular Weight161.55 g/mol
Exact Mass161.00
IUPAC Name3-chloro-5-methyl-4-nitro-1H-pyrazole
SMILESCc1[nH]nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C4H4ClN3O2/c1-2-3(8(9)10)4(5)7-6-2/h1H3,(H,6,7)
InChIKeyZCHRCALASPNJEQ-UHFFFAOYSA-N
XLogP1.28
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.55
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid
CID 67556897
N-(3,4-dichlorophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine
CID 3104737
3-chloro-4-nitro-5-(oxan-4-yl)-1H-pyrazole
CID 165493211
N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 15126158
5-methyl-4-nitro-N-prop-2-enyl-1H-pyrazol-3-amine
CID 3104739
2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfonyl]acetate
CID 7147584
2-[(R)-(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfinyl]acetic acid
CID 11885585
2,4-dichloro-6-methyl-5-nitropyrimidine
CID 131668662
4,6-difluoro-3-methyl-7-nitro-2H-indazole
CID 44614251
3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one
CID 536005
(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine
CID 137407958
N-(3,4-dimethylphenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine
CID 3104735

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-nitro-1H-pyrazole?
The IUPAC name of 3-chloro-5-methyl-4-nitro-1H-pyrazole (CID 23256) is 3-chloro-5-methyl-4-nitro-1H-pyrazole.
What is the SMILES notation for 3-chloro-5-methyl-4-nitro-1H-pyrazole?
The canonical SMILES for 3-chloro-5-methyl-4-nitro-1H-pyrazole is Cc1[nH]nc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-5-methyl-4-nitro-1H-pyrazole?
The InChIKey is ZCHRCALASPNJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClN3O2/c1-2-3(8(9)10)4(5)7-6-2/h1H3,(H,6,7).
What are the key properties of 3-chloro-5-methyl-4-nitro-1H-pyrazole?
3-chloro-5-methyl-4-nitro-1H-pyrazole has a molecular weight of 161.55 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-nitro-1H-pyrazole is sourced from PubChem (CID 23256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).