N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carboxamide

C22H16ClN3O2S — CID 1287945

IUPACN-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)s2)cc1
InChIInChI=1S/C22H16ClN3O2S/c1-14(27)15-7-9-16(10-8-15)24-22(28)18-13-26(17-5-3-2-4-6-17)25-21(18)19-11-12-20(23)29-19/h2-13H,1H3,(H,24,28)
InChIKeyXSOKWTADTBLGCU-UHFFFAOYSA-N
MW421.91 g/mol
LogP5.71
Rot. Bonds5

About N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carboxamide

N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carboxamide (PubChem CID 1287945) has the molecular formula C22H16ClN3O2S and a molecular weight of 421.91 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carboxamide
PubChem CID1287945
Molecular FormulaC22H16ClN3O2S
Molecular Weight421.91 g/mol
Exact Mass421.07
IUPAC NameN-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)s2)cc1
InChIInChI=1S/C22H16ClN3O2S/c1-14(27)15-7-9-16(10-8-15)24-22(28)18-13-26(17-5-3-2-4-6-17)25-21(18)19-11-12-20(23)29-19/h2-13H,1H3,(H,24,28)
InChIKeyXSOKWTADTBLGCU-UHFFFAOYSA-N
XLogP5.71
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carboxamide (CID 1287945) is N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carboxamide is CC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)s2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is XSOKWTADTBLGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S/c1-14(27)15-7-9-16(10-8-15)24-22(28)18-13-26(17-5-3-2-4-6-17)25-21(18)19-11-12-20(23)29-19/h2-13H,1H3,(H,24,28).
What are the key properties of N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carboxamide?
N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 421.91 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 1287945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).