3-(4-chlorophenyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1-phenylpyrazole-4-carboxamide

C25H20ClFN4O2 — CID 25163348

IUPAC3-(4-chlorophenyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1-phenylpyrazole-4-carboxamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H20ClFN4O2/c1-30(16-23(32)28-20-7-5-6-19(27)14-20)25(33)22-15-31(21-8-3-2-4-9-21)29-24(22)17-10-12-18(26)13-11-17/h2-15H,16H2,1H3,(H,28,32)
InChIKeyIYUHSRGMAHYMJS-UHFFFAOYSA-N
MW462.91 g/mol
LogP5.04
Rot. Bonds6

About 3-(4-chlorophenyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1-phenylpyrazole-4-carboxamide

3-(4-chlorophenyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 25163348) has the molecular formula C25H20ClFN4O2 and a molecular weight of 462.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID25163348
Molecular FormulaC25H20ClFN4O2
Molecular Weight462.91 g/mol
Exact Mass462.13
IUPAC Name3-(4-chlorophenyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1-phenylpyrazole-4-carboxamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H20ClFN4O2/c1-30(16-23(32)28-20-7-5-6-19(27)14-20)25(33)22-15-31(21-8-3-2-4-9-21)29-24(22)17-10-12-18(26)13-11-17/h2-15H,16H2,1H3,(H,28,32)
InChIKeyIYUHSRGMAHYMJS-UHFFFAOYSA-N
XLogP5.04
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.91
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1-phenylpyrazole-4-carboxamide (CID 25163348) is 3-(4-chlorophenyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1-phenylpyrazole-4-carboxamide is CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is IYUHSRGMAHYMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O2/c1-30(16-23(32)28-20-7-5-6-19(27)14-20)25(33)22-15-31(21-8-3-2-4-9-21)29-24(22)17-10-12-18(26)13-11-17/h2-15H,16H2,1H3,(H,28,32).
What are the key properties of 3-(4-chlorophenyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1-phenylpyrazole-4-carboxamide?
3-(4-chlorophenyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 462.91 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 25163348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).