3-chloro-1-methyl-4-nitropyrazole

C4H4ClN3O2 — CID 59620018

IUPAC3-chloro-1-methyl-4-nitropyrazole
SMILESCn1cc([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C4H4ClN3O2/c1-7-2-3(8(9)10)4(5)6-7/h2H,1H3
InChIKeyUEDIAFCRVLLBSS-UHFFFAOYSA-N
MW161.55 g/mol
LogP0.98
Rot. Bonds1

About 3-chloro-1-methyl-4-nitropyrazole

3-chloro-1-methyl-4-nitropyrazole (PubChem CID 59620018) has the molecular formula C4H4ClN3O2 and a molecular weight of 161.55 g/mol. Its IUPAC name is 3-chloro-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name3-chloro-1-methyl-4-nitropyrazole
PubChem CID59620018
Molecular FormulaC4H4ClN3O2
Molecular Weight161.55 g/mol
Exact Mass161.00
IUPAC Name3-chloro-1-methyl-4-nitropyrazole
SMILESCn1cc([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C4H4ClN3O2/c1-7-2-3(8(9)10)4(5)6-7/h2H,1H3
InChIKeyUEDIAFCRVLLBSS-UHFFFAOYSA-N
XLogP0.98
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.55
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-methyl-4-nitro-1H-pyrazole
CID 19895
1-methyl-3,4-dinitro-1H-pyrazole
CID 7172355
1-(difluoromethyl)-4-nitro-1H-pyrazole
CID 7017245
5-chloro-1-methyl-4-nitro-1H-pyrazole
CID 12344836
1-Ethenyl-4-nitro-1H-pyrazole
CID 23279527
3-bromo-1-methyl-4-nitro-1H-pyrazole
CID 13185127
3-chloro-1-methyl-1H-pyrazol-4-amine
CID 19768920
1-(2-fluoroethyl)-4-nitro-1H-pyrazole
CID 58464989
1-(Methyl-D3)-4-nitro-1H-pyrazole
CID 71743617
2-(4-nitro-1H-pyrazol-1-yl)ethan-1-amine hydrochloride
CID 71756606
3-chloro-1-ethyl-4-nitro-1H-pyrazole
CID 118270413
5-bromo-1-methyl-4-nitro-1H-pyrazole
CID 1279587

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methyl-4-nitropyrazole?
The IUPAC name of 3-chloro-1-methyl-4-nitropyrazole (CID 59620018) is 3-chloro-1-methyl-4-nitropyrazole.
What is the SMILES notation for 3-chloro-1-methyl-4-nitropyrazole?
The canonical SMILES for 3-chloro-1-methyl-4-nitropyrazole is Cn1cc([N+](=O)[O-])c(Cl)n1.
What is the InChIKey of 3-chloro-1-methyl-4-nitropyrazole?
The InChIKey is UEDIAFCRVLLBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClN3O2/c1-7-2-3(8(9)10)4(5)6-7/h2H,1H3.
What are the key properties of 3-chloro-1-methyl-4-nitropyrazole?
3-chloro-1-methyl-4-nitropyrazole has a molecular weight of 161.55 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methyl-4-nitropyrazole is sourced from PubChem (CID 59620018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).