1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

C21H20N4O3 — CID 48660047

IUPAC1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESCc1ccccc1-n1nc(C(=O)NCc2ccccc2[N+](=O)[O-])c2c1CCC2
InChIInChI=1S/C21H20N4O3/c1-14-7-2-4-10-17(14)24-19-12-6-9-16(19)20(23-24)21(26)22-13-15-8-3-5-11-18(15)25(27)28/h2-5,7-8,10-11H,6,9,12-13H2,1H3,(H,22,26)
InChIKeyUUHYWQUCNXZSAL-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.51
Rot. Bonds5

About 1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (PubChem CID 48660047) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
PubChem CID48660047
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESCc1ccccc1-n1nc(C(=O)NCc2ccccc2[N+](=O)[O-])c2c1CCC2
InChIInChI=1S/C21H20N4O3/c1-14-7-2-4-10-17(14)24-19-12-6-9-16(19)20(23-24)21(26)22-13-15-8-3-5-11-18(15)25(27)28/h2-5,7-8,10-11H,6,9,12-13H2,1H3,(H,22,26)
InChIKeyUUHYWQUCNXZSAL-UHFFFAOYSA-N
XLogP3.51
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.51
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

1-(2-fluorophenyl)-N-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39272234
N-[(4-methyl-1,3-oxazol-5-yl)methyl]-1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 122158695
N-(3-aminopropyl)-1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119408402
6-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]hexanoic acid
CID 119219866
N-[3-(2-hydroxyethoxy)propyl]-1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110022185
N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 126818881
(2R)-3-methyl-2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid
CID 119368106
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 120891073
6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55798724
N-[(2,3-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 46451794
2-(3-methylphenyl)-3-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoic acid
CID 167845914
4-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229458

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of 1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (CID 48660047) is 1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is Cc1ccccc1-n1nc(C(=O)NCc2ccccc2[N+](=O)[O-])c2c1CCC2.
What is the InChIKey of 1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is UUHYWQUCNXZSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14-7-2-4-10-17(14)24-19-12-6-9-16(19)20(23-24)21(26)22-13-15-8-3-5-11-18(15)25(27)28/h2-5,7-8,10-11H,6,9,12-13H2,1H3,(H,22,26).
What are the key properties of 1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 48660047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).