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

C21H18ClFN6O2 — CID 118513301

IUPAC1-(4-chlorophenyl)-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)cc1
InChIInChI=1S/C21H18ClFN6O2/c1-12-19(21(31)29(27(12)3)17-7-5-4-6-16(17)23)24-20(30)18-13(2)28(26-25-18)15-10-8-14(22)9-11-15/h4-11H,1-3H3,(H,24,30)
InChIKeySQLLXHARKNGURD-UHFFFAOYSA-N
MW440.87 g/mol
LogP3.42
Rot. Bonds4

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

1-(4-chlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide (PubChem CID 118513301) has the molecular formula C21H18ClFN6O2 and a molecular weight of 440.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide
PubChem CID118513301
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.87 g/mol
Exact Mass440.12
IUPAC Name1-(4-chlorophenyl)-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)cc1
InChIInChI=1S/C21H18ClFN6O2/c1-12-19(21(31)29(27(12)3)17-7-5-4-6-16(17)23)24-20(30)18-13(2)28(26-25-18)15-10-8-14(22)9-11-15/h4-11H,1-3H3,(H,24,30)
InChIKeySQLLXHARKNGURD-UHFFFAOYSA-N
XLogP3.42
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide (CID 118513301) is 1-(4-chlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-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)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide?
The InChIKey is SQLLXHARKNGURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O2/c1-12-19(21(31)29(27(12)3)17-7-5-4-6-16(17)23)24-20(30)18-13(2)28(26-25-18)15-10-8-14(22)9-11-15/h4-11H,1-3H3,(H,24,30).
What are the key properties of 1-(4-chlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide?
1-(4-chlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide has a molecular weight of 440.87 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 118513301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).