1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide

C21H21N5O3 — CID 55678999

IUPAC1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(NCC1CCN(c2ccccc2)C1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H21N5O3/c27-21(22-14-16-9-11-24(15-16)17-5-2-1-3-6-17)20-10-12-25(23-20)18-7-4-8-19(13-18)26(28)29/h1-8,10,12-13,16H,9,11,14-15H2,(H,22,27)
InChIKeyJLBJCSOQNRANTI-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.04
Rot. Bonds6

About 1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide

1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide (PubChem CID 55678999) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide
PubChem CID55678999
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(NCC1CCN(c2ccccc2)C1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H21N5O3/c27-21(22-14-16-9-11-24(15-16)17-5-2-1-3-6-17)20-10-12-25(23-20)18-7-4-8-19(13-18)26(28)29/h1-8,10,12-13,16H,9,11,14-15H2,(H,22,27)
InChIKeyJLBJCSOQNRANTI-UHFFFAOYSA-N
XLogP3.04
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
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-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 111460182
3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 75415552
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
[3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 110911462
[4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 46441595
1-(3-nitrophenyl)-N-(2-piperidin-3-ylethyl)pyrazole-3-carboxamide
CID 119557613
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119411732
1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)pyrazole-3-carboxamide
CID 46437483
(4-aminopiperidin-1-yl)-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119375214
[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 67148678
3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide
CID 38442258
1-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide
CID 43071245

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide (CID 55678999) is 1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide is O=C(NCC1CCN(c2ccccc2)C1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is JLBJCSOQNRANTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c27-21(22-14-16-9-11-24(15-16)17-5-2-1-3-6-17)20-10-12-25(23-20)18-7-4-8-19(13-18)26(28)29/h1-8,10,12-13,16H,9,11,14-15H2,(H,22,27).
What are the key properties of 1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide?
1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 55678999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).