N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide

C19H21ClN6O3 — CID 19335519

IUPACN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN6O3/c1-12-17(26(28)29)11-24(22-12)9-8-18(27)21-19-13(2)23-25(14(19)3)10-15-6-4-5-7-16(15)20/h4-7,11H,8-10H2,1-3H3,(H,21,27)
InChIKeyZPIYUOGUHTUGJD-UHFFFAOYSA-N
MW416.87 g/mol
LogP3.64
Rot. Bonds7

About N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide

N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19335519) has the molecular formula C19H21ClN6O3 and a molecular weight of 416.87 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19335519
Molecular FormulaC19H21ClN6O3
Molecular Weight416.87 g/mol
Exact Mass416.14
IUPAC NameN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN6O3/c1-12-17(26(28)29)11-24(22-12)9-8-18(27)21-19-13(2)23-25(14(19)3)10-15-6-4-5-7-16(15)20/h4-7,11H,8-10H2,1-3H3,(H,21,27)
InChIKeyZPIYUOGUHTUGJD-UHFFFAOYSA-N
XLogP3.64
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.64
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-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19412151
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522101
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539875
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 994069
N-(3-chloro-2-methylphenyl)-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539727
methyl 2-[[3,5-dimethyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406698
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19393738
3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19565703
1-(2-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17374979
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539879
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539828
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541874

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide (CID 19335519) is N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(CCC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is ZPIYUOGUHTUGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O3/c1-12-17(26(28)29)11-24(22-12)9-8-18(27)21-19-13(2)23-25(14(19)3)10-15-6-4-5-7-16(15)20/h4-7,11H,8-10H2,1-3H3,(H,21,27).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide?
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 416.87 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19335519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).