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

C15H15FN6O — CID 47036988

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
SMILESCCn1cnnc1CNC(=O)c1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C15H15FN6O/c1-2-22-9-19-20-13(22)8-17-15(23)12-7-18-21-14(12)10-3-5-11(16)6-4-10/h3-7,9H,2,8H2,1H3,(H,17,23)(H,18,21)
InChIKeyKCRKAMJONLHASO-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.76
Rot. Bonds5

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

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide (PubChem CID 47036988) has the molecular formula C15H15FN6O and a molecular weight of 314.32 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
PubChem CID47036988
Molecular FormulaC15H15FN6O
Molecular Weight314.32 g/mol
Exact Mass314.13
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
SMILESCCn1cnnc1CNC(=O)c1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C15H15FN6O/c1-2-22-9-19-20-13(22)8-17-15(23)12-7-18-21-14(12)10-3-5-11(16)6-4-10/h3-7,9H,2,8H2,1H3,(H,17,23)(H,18,21)
InChIKeyKCRKAMJONLHASO-UHFFFAOYSA-N
XLogP1.76
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide (CID 47036988) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide is CCn1cnnc1CNC(=O)c1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide?
The InChIKey is KCRKAMJONLHASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN6O/c1-2-22-9-19-20-13(22)8-17-15(23)12-7-18-21-14(12)10-3-5-11(16)6-4-10/h3-7,9H,2,8H2,1H3,(H,17,23)(H,18,21).
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide has a molecular weight of 314.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 47036988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).