4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide

C25H24FN7O2 — CID 71288682

IUPAC4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc(-c2cccc(F)c2)nn1-c1ccccc1
InChIInChI=1S/C25H24FN7O2/c1-31-22(20(16-28-31)25(35)32-13-6-14-32)24(34)27-12-11-21-29-23(17-7-5-8-18(26)15-17)30-33(21)19-9-3-2-4-10-19/h2-5,7-10,15-16H,6,11-14H2,1H3,(H,27,34)
InChIKeyNYHOQLNISYJFAD-UHFFFAOYSA-N
MW473.51 g/mol
LogP2.63
Rot. Bonds7

About 4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide

4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 71288682) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is 4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide
PubChem CID71288682
Molecular FormulaC25H24FN7O2
Molecular Weight473.51 g/mol
Exact Mass473.20
IUPAC Name4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc(-c2cccc(F)c2)nn1-c1ccccc1
InChIInChI=1S/C25H24FN7O2/c1-31-22(20(16-28-31)25(35)32-13-6-14-32)24(34)27-12-11-21-29-23(17-7-5-8-18(26)15-17)30-33(21)19-9-3-2-4-10-19/h2-5,7-10,15-16H,6,11-14H2,1H3,(H,27,34)
InChIKeyNYHOQLNISYJFAD-UHFFFAOYSA-N
XLogP2.63
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide (CID 71288682) is 4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide is Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc(-c2cccc(F)c2)nn1-c1ccccc1.
What is the InChIKey of 4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is NYHOQLNISYJFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2/c1-31-22(20(16-28-31)25(35)32-13-6-14-32)24(34)27-12-11-21-29-23(17-7-5-8-18(26)15-17)30-33(21)19-9-3-2-4-10-19/h2-5,7-10,15-16H,6,11-14H2,1H3,(H,27,34).
What are the key properties of 4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide?
4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 473.51 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 71288682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).