5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid

C29H29N3O4S — CID 164620941

IUPAC5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)Nc2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c1C
InChIInChI=1S/C29H29N3O4S/c1-17-13-18(2)20(4)28(19(17)3)37(35,36)31-22-11-8-12-23(14-22)32-27(26(16-30-32)29(33)34)25-15-24(25)21-9-6-5-7-10-21/h5-14,16,24-25,31H,15H2,1-4H3,(H,33,34)/t24-,25+/m1/s1
InChIKeyBVBJCWFEXCGQAJ-RPBOFIJWSA-N
MW515.64 g/mol
LogP5.88
Rot. Bonds7

About 5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid

5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid (PubChem CID 164620941) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is 5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
PubChem CID164620941
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC Name5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)Nc2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c1C
InChIInChI=1S/C29H29N3O4S/c1-17-13-18(2)20(4)28(19(17)3)37(35,36)31-22-11-8-12-23(14-22)32-27(26(16-30-32)29(33)34)25-15-24(25)21-9-6-5-7-10-21/h5-14,16,24-25,31H,15H2,1-4H3,(H,33,34)/t24-,25+/m1/s1
InChIKeyBVBJCWFEXCGQAJ-RPBOFIJWSA-N
XLogP5.88
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.88
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-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid (CID 164620941) is 5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid is Cc1cc(C)c(C)c(S(=O)(=O)Nc2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c1C.
What is the InChIKey of 5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid?
The InChIKey is BVBJCWFEXCGQAJ-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-17-13-18(2)20(4)28(19(17)3)37(35,36)31-22-11-8-12-23(14-22)32-27(26(16-30-32)29(33)34)25-15-24(25)21-9-6-5-7-10-21/h5-14,16,24-25,31H,15H2,1-4H3,(H,33,34)/t24-,25+/m1/s1.
What are the key properties of 5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid?
5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 515.64 g/mol, XLogP of 5.88, 7 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-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 164620941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).