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

C25H21N3O4S — CID 164613405

IUPAC1-[3-(benzenesulfonamido)phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(NS(=O)(=O)c3ccccc3)c2)c1[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C25H21N3O4S/c29-25(30)23-16-26-28(24(23)22-15-21(22)17-8-3-1-4-9-17)19-11-7-10-18(14-19)27-33(31,32)20-12-5-2-6-13-20/h1-14,16,21-22,27H,15H2,(H,29,30)/t21-,22+/m1/s1
InChIKeyCIJJPHFIXNPLTM-YADHBBJMSA-N
MW459.53 g/mol
LogP4.64
Rot. Bonds7

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

1-[3-(benzenesulfonamido)phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 164613405) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[3-(benzenesulfonamido)phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(benzenesulfonamido)phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
PubChem CID164613405
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name1-[3-(benzenesulfonamido)phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(NS(=O)(=O)c3ccccc3)c2)c1[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C25H21N3O4S/c29-25(30)23-16-26-28(24(23)22-15-21(22)17-8-3-1-4-9-17)19-11-7-10-18(14-19)27-33(31,32)20-12-5-2-6-13-20/h1-14,16,21-22,27H,15H2,(H,29,30)/t21-,22+/m1/s1
InChIKeyCIJJPHFIXNPLTM-YADHBBJMSA-N
XLogP4.64
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonamido)phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-(benzenesulfonamido)phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid (CID 164613405) is 1-[3-(benzenesulfonamido)phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(benzenesulfonamido)phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(benzenesulfonamido)phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(NS(=O)(=O)c3ccccc3)c2)c1[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonamido)phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The InChIKey is CIJJPHFIXNPLTM-YADHBBJMSA-N. The full InChI is InChI=1S/C25H21N3O4S/c29-25(30)23-16-26-28(24(23)22-15-21(22)17-8-3-1-4-9-17)19-11-7-10-18(14-19)27-33(31,32)20-12-5-2-6-13-20/h1-14,16,21-22,27H,15H2,(H,29,30)/t21-,22+/m1/s1.
What are the key properties of 1-[3-(benzenesulfonamido)phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
1-[3-(benzenesulfonamido)phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 459.53 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonamido)phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 164613405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).