5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid

C28H27N3O4S — CID 164613202

IUPAC5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
SMILESCCCc1ccc(S(=O)(=O)Nc2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)cc1
InChIInChI=1S/C28H27N3O4S/c1-2-7-19-12-14-23(15-13-19)36(34,35)30-21-10-6-11-22(16-21)31-27(26(18-29-31)28(32)33)25-17-24(25)20-8-4-3-5-9-20/h3-6,8-16,18,24-25,30H,2,7,17H2,1H3,(H,32,33)/t24-,25+/m1/s1
InChIKeyWXVGYVQZWADKLU-RPBOFIJWSA-N
MW501.61 g/mol
LogP5.59
Rot. Bonds9

About 5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid

5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid (PubChem CID 164613202) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
PubChem CID164613202
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
SMILESCCCc1ccc(S(=O)(=O)Nc2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)cc1
InChIInChI=1S/C28H27N3O4S/c1-2-7-19-12-14-23(15-13-19)36(34,35)30-21-10-6-11-22(16-21)31-27(26(18-29-31)28(32)33)25-17-24(25)20-8-4-3-5-9-20/h3-6,8-16,18,24-25,30H,2,7,17H2,1H3,(H,32,33)/t24-,25+/m1/s1
InChIKeyWXVGYVQZWADKLU-RPBOFIJWSA-N
XLogP5.59
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid (CID 164613202) is 5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid is CCCc1ccc(S(=O)(=O)Nc2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)cc1.
What is the InChIKey of 5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid?
The InChIKey is WXVGYVQZWADKLU-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-2-7-19-12-14-23(15-13-19)36(34,35)30-21-10-6-11-22(16-21)31-27(26(18-29-31)28(32)33)25-17-24(25)20-8-4-3-5-9-20/h3-6,8-16,18,24-25,30H,2,7,17H2,1H3,(H,32,33)/t24-,25+/m1/s1.
What are the key properties of 5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid?
5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 501.61 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 164613202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).