1-(4-chloro-2-cyclopropylphenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide

C24H22ClFN6O2 — CID 118513270

IUPAC1-(4-chloro-2-cyclopropylphenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)nnn1-c1ccc(Cl)cc1C1CC1
InChIInChI=1S/C24H22ClFN6O2/c1-13-22(24(34)32(30(13)3)20-7-5-4-6-18(20)26)27-23(33)21-14(2)31(29-28-21)19-11-10-16(25)12-17(19)15-8-9-15/h4-7,10-12,15H,8-9H2,1-3H3,(H,27,33)
InChIKeyRZYISIGSIXJKBN-UHFFFAOYSA-N
MW480.93 g/mol
LogP4.30
Rot. Bonds5

About 1-(4-chloro-2-cyclopropylphenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide

1-(4-chloro-2-cyclopropylphenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide (PubChem CID 118513270) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is 1-(4-chloro-2-cyclopropylphenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-cyclopropylphenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide
PubChem CID118513270
Molecular FormulaC24H22ClFN6O2
Molecular Weight480.93 g/mol
Exact Mass480.15
IUPAC Name1-(4-chloro-2-cyclopropylphenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)nnn1-c1ccc(Cl)cc1C1CC1
InChIInChI=1S/C24H22ClFN6O2/c1-13-22(24(34)32(30(13)3)20-7-5-4-6-18(20)26)27-23(33)21-14(2)31(29-28-21)19-11-10-16(25)12-17(19)15-8-9-15/h4-7,10-12,15H,8-9H2,1-3H3,(H,27,33)
InChIKeyRZYISIGSIXJKBN-UHFFFAOYSA-N
XLogP4.30
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-cyclopropylphenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-chloro-2-cyclopropylphenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide (CID 118513270) is 1-(4-chloro-2-cyclopropylphenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-cyclopropylphenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-chloro-2-cyclopropylphenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)nnn1-c1ccc(Cl)cc1C1CC1.
What is the InChIKey of 1-(4-chloro-2-cyclopropylphenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide?
The InChIKey is RZYISIGSIXJKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c1-13-22(24(34)32(30(13)3)20-7-5-4-6-18(20)26)27-23(33)21-14(2)31(29-28-21)19-11-10-16(25)12-17(19)15-8-9-15/h4-7,10-12,15H,8-9H2,1-3H3,(H,27,33).
What are the key properties of 1-(4-chloro-2-cyclopropylphenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide?
1-(4-chloro-2-cyclopropylphenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide has a molecular weight of 480.93 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-cyclopropylphenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 118513270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).