4-chloro-1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-5-carboxamide

C13H13ClN4O3 — CID 831716

IUPAC4-chloro-1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-5-carboxamide
SMILESCCn1ncc(Cl)c1C(=O)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13ClN4O3/c1-3-17-12(10(14)7-15-17)13(19)16-9-5-4-8(2)11(6-9)18(20)21/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyZKPJMKXEXOVKKM-UHFFFAOYSA-N
MW308.73 g/mol
LogP3.03
Rot. Bonds4

About 4-chloro-1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-5-carboxamide

4-chloro-1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 831716) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-5-carboxamide
PubChem CID831716
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name4-chloro-1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-5-carboxamide
SMILESCCn1ncc(Cl)c1C(=O)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13ClN4O3/c1-3-17-12(10(14)7-15-17)13(19)16-9-5-4-8(2)11(6-9)18(20)21/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyZKPJMKXEXOVKKM-UHFFFAOYSA-N
XLogP3.03
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 53.03
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-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-5-carboxamide (CID 831716) is 4-chloro-1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-5-carboxamide is CCn1ncc(Cl)c1C(=O)Nc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is ZKPJMKXEXOVKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-3-17-12(10(14)7-15-17)13(19)16-9-5-4-8(2)11(6-9)18(20)21/h4-7H,3H2,1-2H3,(H,16,19).
What are the key properties of 4-chloro-1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-5-carboxamide?
4-chloro-1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 308.73 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 831716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).