N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide

C17H17ClN6O3 — CID 19567995

IUPACN-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1c([N+](=O)[O-])cnn1CCC(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H17ClN6O3/c1-12-16(24(26)27)9-20-23(12)7-6-17(25)21-15-8-19-22(11-15)10-13-2-4-14(18)5-3-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,25)
InChIKeyVSUXKVKUFNQDJC-UHFFFAOYSA-N
MW388.82 g/mol
LogP3.03
Rot. Bonds7

About N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide

N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19567995) has the molecular formula C17H17ClN6O3 and a molecular weight of 388.82 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19567995
Molecular FormulaC17H17ClN6O3
Molecular Weight388.82 g/mol
Exact Mass388.11
IUPAC NameN-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1c([N+](=O)[O-])cnn1CCC(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H17ClN6O3/c1-12-16(24(26)27)9-20-23(12)7-6-17(25)21-15-8-19-22(11-15)10-13-2-4-14(18)5-3-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,25)
InChIKeyVSUXKVKUFNQDJC-UHFFFAOYSA-N
XLogP3.03
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 53.03
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-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522682
3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19568102
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569782
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263842
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19394634
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19519338
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19410012
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19407768
N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568150
N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19283446
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568182
3-(5-methyl-4-nitropyrazol-1-yl)-N-(4-phenylphenyl)propanamide
CID 19568070

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide (CID 19567995) is N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide is Cc1c([N+](=O)[O-])cnn1CCC(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is VSUXKVKUFNQDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O3/c1-12-16(24(26)27)9-20-23(12)7-6-17(25)21-15-8-19-22(11-15)10-13-2-4-14(18)5-3-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,25).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 388.82 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19567995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).