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

C21H17ClN6O3 — CID 86968529

IUPACN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H17ClN6O3/c1-26-13-19(20(25-26)15-2-6-18(7-3-15)28(30)31)21(29)23-10-14-11-24-27(12-14)17-8-4-16(22)5-9-17/h2-9,11-13H,10H2,1H3,(H,23,29)
InChIKeyOPMRRVJPWXAICB-UHFFFAOYSA-N
MW436.86 g/mol
LogP3.76
Rot. Bonds6

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

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 86968529) has the molecular formula C21H17ClN6O3 and a molecular weight of 436.86 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID86968529
Molecular FormulaC21H17ClN6O3
Molecular Weight436.86 g/mol
Exact Mass436.11
IUPAC NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H17ClN6O3/c1-26-13-19(20(25-26)15-2-6-18(7-3-15)28(30)31)21(29)23-10-14-11-24-27(12-14)17-8-4-16(22)5-9-17/h2-9,11-13H,10H2,1H3,(H,23,29)
InChIKeyOPMRRVJPWXAICB-UHFFFAOYSA-N
XLogP3.76
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 53.76
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-chlorophenyl)pyrazol-4-yl]methyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide
CID 86968318
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 86968538
2,3-dichloro-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]benzamide
CID 86968465
1-benzyl-3-(4-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 42034029
N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 47057548
2-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-5-methoxybenzamide
CID 86968645
1-methyl-3-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119510745
4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229999
4-chloro-1-(4-nitrophenyl)pyrazole
CID 23036556
N-(3-carbamoyl-4-fluorophenyl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 94491182
1-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 86904211
1-methyl-3-(4-nitrophenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide
CID 119460752

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide (CID 86968529) is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide is Cn1cc(C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is OPMRRVJPWXAICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O3/c1-26-13-19(20(25-26)15-2-6-18(7-3-15)28(30)31)21(29)23-10-14-11-24-27(12-14)17-8-4-16(22)5-9-17/h2-9,11-13H,10H2,1H3,(H,23,29).
What are the key properties of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide?
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 436.86 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86968529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).