N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide

C17H13ClN4O3 — CID 108804190

IUPACN-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cnn1-c1ccccc1
InChIInChI=1S/C17H13ClN4O3/c1-11-14(10-19-21(11)13-5-3-2-4-6-13)17(23)20-15-8-7-12(18)9-16(15)22(24)25/h2-10H,1H3,(H,20,23)
InChIKeyKSFVITUFYIYUBW-UHFFFAOYSA-N
MW356.77 g/mol
LogP3.99
Rot. Bonds4

About N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide

N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 108804190) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID108804190
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC NameN-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cnn1-c1ccccc1
InChIInChI=1S/C17H13ClN4O3/c1-11-14(10-19-21(11)13-5-3-2-4-6-13)17(23)20-15-8-7-12(18)9-16(15)22(24)25/h2-10H,1H3,(H,20,23)
InChIKeyKSFVITUFYIYUBW-UHFFFAOYSA-N
XLogP3.99
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.99
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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Related Compounds

N-(4-chloro-3-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108804176
5-methyl-N-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 25299287
5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide
CID 16960970
2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid
CID 108804246
N-(2,5-dimethylphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850670
N-(4-chloro-2-nitrophenyl)-5-methyl-2-nitrobenzamide
CID 134120931
N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478348
N-(5-acetamido-2-methylphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108791901
N-(4,6-dimethylpyrimidin-2-yl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108804181
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 29486724
N-(4-chloro-2-nitrophenyl)-3-fluoropyridine-4-carboxamide
CID 105066534
N-(4-chloro-2-nitrophenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 19481247

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide (CID 108804190) is N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cnn1-c1ccccc1.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is KSFVITUFYIYUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c1-11-14(10-19-21(11)13-5-3-2-4-6-13)17(23)20-15-8-7-12(18)9-16(15)22(24)25/h2-10H,1H3,(H,20,23).
What are the key properties of N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide?
N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 356.77 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 108804190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).