N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide

C13H13ClN4O3 — CID 841977

IUPACN-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13ClN4O3/c1-2-17-8-11(18(20)21)12(16-17)13(19)15-7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,19)
InChIKeyPTPGPMZDCXSLDM-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.39
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 841977) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID841977
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC NameN-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13ClN4O3/c1-2-17-8-11(18(20)21)12(16-17)13(19)15-7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,19)
InChIKeyPTPGPMZDCXSLDM-UHFFFAOYSA-N
XLogP2.39
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.39
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 N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide (CID 841977) is N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)NCc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is PTPGPMZDCXSLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-2-17-8-11(18(20)21)12(16-17)13(19)15-7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,19).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 308.73 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 841977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).