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

C16H16ClN7O3 — CID 19538891

IUPACN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1C(C)C(=O)Nc1ncn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H16ClN7O3/c1-10-7-14(24(26)27)20-23(10)11(2)15(25)19-16-18-9-22(21-16)8-12-3-5-13(17)6-4-12/h3-7,9,11H,8H2,1-2H3,(H,19,21,25)
InChIKeyIAJKZATXWIHWCR-UHFFFAOYSA-N
MW389.80 g/mol
LogP2.59
Rot. Bonds6

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

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19538891) has the molecular formula C16H16ClN7O3 and a molecular weight of 389.80 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19538891
Molecular FormulaC16H16ClN7O3
Molecular Weight389.80 g/mol
Exact Mass389.10
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1C(C)C(=O)Nc1ncn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H16ClN7O3/c1-10-7-14(24(26)27)20-23(10)11(2)15(25)19-16-18-9-22(21-16)8-12-3-5-13(17)6-4-12/h3-7,9,11H,8H2,1-2H3,(H,19,21,25)
InChIKeyIAJKZATXWIHWCR-UHFFFAOYSA-N
XLogP2.59
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538873
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539195
N-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538750
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19338085
N-(2,6-dimethylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538729
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562285
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19535845
N-ethyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538960
N-(2-hydroxyethyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538763
2-(5-methyl-3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 19538689
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521381
2-(5-methyl-3-nitropyrazol-1-yl)propanehydrazide
CID 17024630

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19538891) is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1cc([N+](=O)[O-])nn1C(C)C(=O)Nc1ncn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is IAJKZATXWIHWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN7O3/c1-10-7-14(24(26)27)20-23(10)11(2)15(25)19-16-18-9-22(21-16)8-12-3-5-13(17)6-4-12/h3-7,9,11H,8H2,1-2H3,(H,19,21,25).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 389.80 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19538891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).