N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

C21H20N4O4 — CID 55699690

IUPACN-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(CN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)C2CC2)cc1
InChIInChI=1S/C21H20N4O4/c1-29-20-10-2-15(3-11-20)13-23(17-4-5-17)21(26)16-12-22-24(14-16)18-6-8-19(9-7-18)25(27)28/h2-3,6-12,14,17H,4-5,13H2,1H3
InChIKeyQMKHDUMBIJVCQV-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.59
Rot. Bonds7

About N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 55699690) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID55699690
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC NameN-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(CN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)C2CC2)cc1
InChIInChI=1S/C21H20N4O4/c1-29-20-10-2-15(3-11-20)13-23(17-4-5-17)21(26)16-12-22-24(14-16)18-6-8-19(9-7-18)25(27)28/h2-3,6-12,14,17H,4-5,13H2,1H3
InChIKeyQMKHDUMBIJVCQV-UHFFFAOYSA-N
XLogP3.59
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide
CID 9298690
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-4-nitrobenzamide
CID 9298269
4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9298751
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-nitrobenzamide
CID 33078016
N-cyclopropyl-4-ethoxy-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9299408
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 78811592
methyl 4-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]benzoate
CID 9298633
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766
4-(aminomethyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 119272533
cyclohexyl 1-(4-methoxyphenyl)pyrazole-4-carboxylate
CID 135064706
[4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 46110939

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (CID 55699690) is N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is COc1ccc(CN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is QMKHDUMBIJVCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-29-20-10-2-15(3-11-20)13-23(17-4-5-17)21(26)16-12-22-24(14-16)18-6-8-19(9-7-18)25(27)28/h2-3,6-12,14,17H,4-5,13H2,1H3.
What are the key properties of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55699690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).