3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid

C21H13ClFN3O3S — CID 142738851

IUPAC3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)s2)c1
InChIInChI=1S/C21H13ClFN3O3S/c22-18-9-8-17(30-18)19-14(11-26(25-19)13-4-2-1-3-5-13)20(27)24-16-10-12(21(28)29)6-7-15(16)23/h1-11H,(H,24,27)(H,28,29)
InChIKeyUDACCXNTNXAYPJ-UHFFFAOYSA-N
MW441.87 g/mol
LogP5.34
Rot. Bonds5

About 3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid

3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid (PubChem CID 142738851) has the molecular formula C21H13ClFN3O3S and a molecular weight of 441.87 g/mol. Its IUPAC name is 3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid
PubChem CID142738851
Molecular FormulaC21H13ClFN3O3S
Molecular Weight441.87 g/mol
Exact Mass441.04
IUPAC Name3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)s2)c1
InChIInChI=1S/C21H13ClFN3O3S/c22-18-9-8-17(30-18)19-14(11-26(25-19)13-4-2-1-3-5-13)20(27)24-16-10-12(21(28)29)6-7-15(16)23/h1-11H,(H,24,27)(H,28,29)
InChIKeyUDACCXNTNXAYPJ-UHFFFAOYSA-N
XLogP5.34
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.87
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 142738645
tert-butyl (2S)-2-[[3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-5-fluorobenzoyl]amino]-3-methylbutanoate
CID 142738631
N-(5-carbamoyl-3-fluoro-2-methylphenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 55732927
methyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate
CID 142738655
4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 1287582
4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 2360683
3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid
CID 43439149
N-(3,4-difluorophenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2336041
N-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55344475
N-(2-fluoro-5-methylphenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 26881990
3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 142738787
3-[(2-chloro-3-fluorobenzoyl)amino]-4-fluorobenzoic acid
CID 81453310

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid (CID 142738851) is 3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)s2)c1.
What is the InChIKey of 3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid?
The InChIKey is UDACCXNTNXAYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN3O3S/c22-18-9-8-17(30-18)19-14(11-26(25-19)13-4-2-1-3-5-13)20(27)24-16-10-12(21(28)29)6-7-15(16)23/h1-11H,(H,24,27)(H,28,29).
What are the key properties of 3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid?
3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid has a molecular weight of 441.87 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 142738851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).