3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid

C22H17N3O3S — CID 142738645

IUPAC3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C22H17N3O3S/c1-14-10-11-19(29-14)20-18(13-25(24-20)17-8-3-2-4-9-17)21(26)23-16-7-5-6-15(12-16)22(27)28/h2-13H,1H3,(H,23,26)(H,27,28)
InChIKeyCXHAKASJAZLYHH-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.86
Rot. Bonds5

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

3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 142738645) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
PubChem CID142738645
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C22H17N3O3S/c1-14-10-11-19(29-14)20-18(13-25(24-20)17-8-3-2-4-9-17)21(26)23-16-7-5-6-15(12-16)22(27)28/h2-13H,1H3,(H,23,26)(H,27,28)
InChIKeyCXHAKASJAZLYHH-UHFFFAOYSA-N
XLogP4.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 142738787
ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 142738790
3-[[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 1287980
3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid
CID 142738881
3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 142738692
N-(3-acetamidophenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282160
1-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)pyrazole-4-carboxylic acid
CID 43324362
3-(2,4-dimethylphenyl)-N-[3-(methylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 112767352
3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid
CID 142738851
N-(3-benzoylphenyl)-3-[4-(dimethylamino)phenyl]-1-phenylpyrazole-4-carboxamide
CID 143451913
N-[3-(cyclopropylcarbamoyl)phenyl]-1-(4-methylphenyl)-3-phenylpyrazole-4-carboxamide
CID 46698646
methyl 2-[[3-[[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]amino]benzoyl]amino]acetate
CID 55962642

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid (CID 142738645) is 3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is CXHAKASJAZLYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-14-10-11-19(29-14)20-18(13-25(24-20)17-8-3-2-4-9-17)21(26)23-16-7-5-6-15(12-16)22(27)28/h2-13H,1H3,(H,23,26)(H,27,28).
What are the key properties of 3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 403.46 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 142738645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).