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

C26H23N3O5S — CID 164613020

IUPAC1-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
SMILESCOc1cccc(S(=O)(=O)Nc2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c1
InChIInChI=1S/C26H23N3O5S/c1-34-20-11-6-12-21(14-20)35(32,33)28-18-9-5-10-19(13-18)29-25(24(16-27-29)26(30)31)23-15-22(23)17-7-3-2-4-8-17/h2-14,16,22-23,28H,15H2,1H3,(H,30,31)/t22-,23+/m1/s1
InChIKeyAPKCUVYQQYPIGP-PKTZIBPZSA-N
MW489.55 g/mol
LogP4.65
Rot. Bonds8

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

1-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 164613020) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is 1-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
PubChem CID164613020
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name1-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
SMILESCOc1cccc(S(=O)(=O)Nc2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c1
InChIInChI=1S/C26H23N3O5S/c1-34-20-11-6-12-21(14-20)35(32,33)28-18-9-5-10-19(13-18)29-25(24(16-27-29)26(30)31)23-15-22(23)17-7-3-2-4-8-17/h2-14,16,22-23,28H,15H2,1H3,(H,30,31)/t22-,23+/m1/s1
InChIKeyAPKCUVYQQYPIGP-PKTZIBPZSA-N
XLogP4.65
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid (CID 164613020) is 1-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid is COc1cccc(S(=O)(=O)Nc2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c1.
What is the InChIKey of 1-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The InChIKey is APKCUVYQQYPIGP-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-34-20-11-6-12-21(14-20)35(32,33)28-18-9-5-10-19(13-18)29-25(24(16-27-29)26(30)31)23-15-22(23)17-7-3-2-4-8-17/h2-14,16,22-23,28H,15H2,1H3,(H,30,31)/t22-,23+/m1/s1.
What are the key properties of 1-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
1-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 489.55 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 164613020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).