4-chloro-1,3-dimethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide

C13H13ClN4O3 — CID 831741

IUPAC4-chloro-1,3-dimethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C13H13ClN4O3/c1-7-4-5-9(18(20)21)6-10(7)15-13(19)12-11(14)8(2)16-17(12)3/h4-6H,1-3H3,(H,15,19)
InChIKeyWZBZWMFMYKWDAC-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.85
Rot. Bonds3

About 4-chloro-1,3-dimethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide

4-chloro-1,3-dimethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 831741) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 4-chloro-1,3-dimethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1,3-dimethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide
PubChem CID831741
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name4-chloro-1,3-dimethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C13H13ClN4O3/c1-7-4-5-9(18(20)21)6-10(7)15-13(19)12-11(14)8(2)16-17(12)3/h4-6H,1-3H3,(H,15,19)
InChIKeyWZBZWMFMYKWDAC-UHFFFAOYSA-N
XLogP2.85
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-dimethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1,3-dimethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide (CID 831741) is 4-chloro-1,3-dimethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1,3-dimethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1,3-dimethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)c1c(Cl)c(C)nn1C.
What is the InChIKey of 4-chloro-1,3-dimethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is WZBZWMFMYKWDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-7-4-5-9(18(20)21)6-10(7)15-13(19)12-11(14)8(2)16-17(12)3/h4-6H,1-3H3,(H,15,19).
What are the key properties of 4-chloro-1,3-dimethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide?
4-chloro-1,3-dimethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 308.73 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-dimethyl-N-(2-methyl-5-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 831741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).