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

C15H13ClN6O3 — CID 19263842

IUPACN-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C15H13ClN6O3/c1-20-9-13(22(24)25)14(19-20)15(23)18-12-6-17-21(8-12)7-10-2-4-11(16)5-3-10/h2-6,8-9H,7H2,1H3,(H,18,23)
InChIKeyAWNNKXOVXBSDRS-UHFFFAOYSA-N
MW360.76 g/mol
LogP2.48
Rot. Bonds5

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

N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 19263842) has the molecular formula C15H13ClN6O3 and a molecular weight of 360.76 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID19263842
Molecular FormulaC15H13ClN6O3
Molecular Weight360.76 g/mol
Exact Mass360.07
IUPAC NameN-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C15H13ClN6O3/c1-20-9-13(22(24)25)14(19-20)15(23)18-12-6-17-21(8-12)7-10-2-4-11(16)5-3-10/h2-6,8-9H,7H2,1H3,(H,18,23)
InChIKeyAWNNKXOVXBSDRS-UHFFFAOYSA-N
XLogP2.48
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 1223643
1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
CID 19400031
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19567995
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528129
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474193
3-amino-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155212451
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19400019
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19519338
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19410012
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 1223837
4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498682

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide (CID 19263842) is N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)n1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is AWNNKXOVXBSDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O3/c1-20-9-13(22(24)25)14(19-20)15(23)18-12-6-17-21(8-12)7-10-2-4-11(16)5-3-10/h2-6,8-9H,7H2,1H3,(H,18,23).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 360.76 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19263842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).