2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide

C15H13ClFN7O3 — CID 19529435

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1ncn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C15H13ClFN7O3/c1-9-13(16)14(24(26)27)20-23(9)7-12(25)19-15-18-8-22(21-15)6-10-2-4-11(17)5-3-10/h2-5,8H,6-7H2,1H3,(H,19,21,25)
InChIKeyFSKCFYRFBHJOOD-UHFFFAOYSA-N
MW393.77 g/mol
LogP2.17
Rot. Bonds6

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 19529435) has the molecular formula C15H13ClFN7O3 and a molecular weight of 393.77 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID19529435
Molecular FormulaC15H13ClFN7O3
Molecular Weight393.77 g/mol
Exact Mass393.08
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1ncn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C15H13ClFN7O3/c1-9-13(16)14(24(26)27)20-23(9)7-12(25)19-15-18-8-22(21-15)6-10-2-4-11(17)5-3-10/h2-5,8H,6-7H2,1H3,(H,19,21,25)
InChIKeyFSKCFYRFBHJOOD-UHFFFAOYSA-N
XLogP2.17
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.77
LogP ≤ 52.17
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-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530011
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530040
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 993821
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19517551
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19526194
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527980
N-[3-bromo-1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1223575
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19544109
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516658
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19526872
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19518175
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520726

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide (CID 19529435) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1ncn(Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is FSKCFYRFBHJOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN7O3/c1-9-13(16)14(24(26)27)20-23(9)7-12(25)19-15-18-8-22(21-15)6-10-2-4-11(17)5-3-10/h2-5,8H,6-7H2,1H3,(H,19,21,25).
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 393.77 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 19529435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).