N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide

C16H14Cl2N6O3 — CID 19522682

IUPACN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])cnn1CC(=O)Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H14Cl2N6O3/c1-10-15(24(26)27)6-20-23(10)9-16(25)21-12-5-19-22(8-12)7-11-2-3-13(17)14(18)4-11/h2-6,8H,7,9H2,1H3,(H,21,25)
InChIKeyYPJJQMVREOFXLO-UHFFFAOYSA-N
MW409.23 g/mol
LogP3.29
Rot. Bonds6

About N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide

N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 19522682) has the molecular formula C16H14Cl2N6O3 and a molecular weight of 409.23 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
PubChem CID19522682
Molecular FormulaC16H14Cl2N6O3
Molecular Weight409.23 g/mol
Exact Mass408.05
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])cnn1CC(=O)Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H14Cl2N6O3/c1-10-15(24(26)27)6-20-23(10)9-16(25)21-12-5-19-22(8-12)7-11-2-3-13(17)14(18)4-11/h2-6,8H,7,9H2,1H3,(H,21,25)
InChIKeyYPJJQMVREOFXLO-UHFFFAOYSA-N
XLogP3.29
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 53.29
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

2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19522577
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19567995
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19529260
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19525394
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 1223837
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19520705
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19519622
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19519338
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19529423
N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522574
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19530415
N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19395788

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide (CID 19522682) is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide is Cc1c([N+](=O)[O-])cnn1CC(=O)Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is YPJJQMVREOFXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N6O3/c1-10-15(24(26)27)6-20-23(10)9-16(25)21-12-5-19-22(8-12)7-11-2-3-13(17)14(18)4-11/h2-6,8H,7,9H2,1H3,(H,21,25).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 409.23 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19522682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).