1-methyl-4-nitropyrazole-3-carbonyl chloride

C5H4ClN3O3 — CID 19619555

IUPAC1-methyl-4-nitropyrazole-3-carbonyl chloride
SMILESCn1cc([N+](=O)[O-])c(C(=O)Cl)n1
InChIInChI=1S/C5H4ClN3O3/c1-8-2-3(9(11)12)4(7-8)5(6)10/h2H,1H3
InChIKeySXMNSQYPAHXNPE-UHFFFAOYSA-N
MW189.56 g/mol
LogP0.71
Rot. Bonds2

About 1-methyl-4-nitropyrazole-3-carbonyl chloride

1-methyl-4-nitropyrazole-3-carbonyl chloride (PubChem CID 19619555) has the molecular formula C5H4ClN3O3 and a molecular weight of 189.56 g/mol. Its IUPAC name is 1-methyl-4-nitropyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name1-methyl-4-nitropyrazole-3-carbonyl chloride
PubChem CID19619555
Molecular FormulaC5H4ClN3O3
Molecular Weight189.56 g/mol
Exact Mass188.99
IUPAC Name1-methyl-4-nitropyrazole-3-carbonyl chloride
SMILESCn1cc([N+](=O)[O-])c(C(=O)Cl)n1
InChIInChI=1S/C5H4ClN3O3/c1-8-2-3(9(11)12)4(7-8)5(6)10/h2H,1H3
InChIKeySXMNSQYPAHXNPE-UHFFFAOYSA-N
XLogP0.71
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.56
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitropyrazole-3-carbonyl chloride?
The IUPAC name of 1-methyl-4-nitropyrazole-3-carbonyl chloride (CID 19619555) is 1-methyl-4-nitropyrazole-3-carbonyl chloride.
What is the SMILES notation for 1-methyl-4-nitropyrazole-3-carbonyl chloride?
The canonical SMILES for 1-methyl-4-nitropyrazole-3-carbonyl chloride is Cn1cc([N+](=O)[O-])c(C(=O)Cl)n1.
What is the InChIKey of 1-methyl-4-nitropyrazole-3-carbonyl chloride?
The InChIKey is SXMNSQYPAHXNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN3O3/c1-8-2-3(9(11)12)4(7-8)5(6)10/h2H,1H3.
What are the key properties of 1-methyl-4-nitropyrazole-3-carbonyl chloride?
1-methyl-4-nitropyrazole-3-carbonyl chloride has a molecular weight of 189.56 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitropyrazole-3-carbonyl chloride is sourced from PubChem (CID 19619555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).