N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C22H19FN6O — CID 51111472

IUPACN-(3-cyclopropyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2cc(C3CC3)nn2-c2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H19FN6O/c1-14-24-21(27-28(14)18-11-9-16(23)10-12-18)22(30)25-20-13-19(15-7-8-15)26-29(20)17-5-3-2-4-6-17/h2-6,9-13,15H,7-8H2,1H3,(H,25,30)
InChIKeyKBDAPLLSIGWIBG-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.03
Rot. Bonds5

About N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 51111472) has the molecular formula C22H19FN6O and a molecular weight of 402.43 g/mol. Its IUPAC name is N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyclopropyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID51111472
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC NameN-(3-cyclopropyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2cc(C3CC3)nn2-c2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H19FN6O/c1-14-24-21(27-28(14)18-11-9-16(23)10-12-18)22(30)25-20-13-19(15-7-8-15)26-29(20)17-5-3-2-4-6-17/h2-6,9-13,15H,7-8H2,1H3,(H,25,30)
InChIKeyKBDAPLLSIGWIBG-UHFFFAOYSA-N
XLogP4.03
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 51111472) is N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2cc(C3CC3)nn2-c2ccccc2)nn1-c1ccc(F)cc1.
What is the InChIKey of N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is KBDAPLLSIGWIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O/c1-14-24-21(27-28(14)18-11-9-16(23)10-12-18)22(30)25-20-13-19(15-7-8-15)26-29(20)17-5-3-2-4-6-17/h2-6,9-13,15H,7-8H2,1H3,(H,25,30).
What are the key properties of N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 402.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-1-phenylpyrazol-5-yl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 51111472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).