N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

C18H12ClFN6O — CID 78878385

IUPACN-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(-c2ccccc2Cl)n1)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C18H12ClFN6O/c19-13-4-2-1-3-12(13)16-21-18(26-25-16)22-17(27)15-9-14(23-24-15)10-5-7-11(20)8-6-10/h1-9H,(H,23,24)(H2,21,22,25,26,27)
InChIKeyJBCZUZBDJXGPLA-UHFFFAOYSA-N
MW382.79 g/mol
LogP3.91
Rot. Bonds4

About N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 78878385) has the molecular formula C18H12ClFN6O and a molecular weight of 382.79 g/mol. Its IUPAC name is N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID78878385
Molecular FormulaC18H12ClFN6O
Molecular Weight382.79 g/mol
Exact Mass382.07
IUPAC NameN-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(-c2ccccc2Cl)n1)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C18H12ClFN6O/c19-13-4-2-1-3-12(13)16-21-18(26-25-16)22-17(27)15-9-14(23-24-15)10-5-7-11(20)8-6-10/h1-9H,(H,23,24)(H2,21,22,25,26,27)
InChIKeyJBCZUZBDJXGPLA-UHFFFAOYSA-N
XLogP3.91
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.79
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 78878385) is N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(-c2ccccc2Cl)n1)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is JBCZUZBDJXGPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN6O/c19-13-4-2-1-3-12(13)16-21-18(26-25-16)22-17(27)15-9-14(23-24-15)10-5-7-11(20)8-6-10/h1-9H,(H,23,24)(H2,21,22,25,26,27).
What are the key properties of N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 382.79 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 78878385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).