3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

C25H22ClN3O4S — CID 167568651

IUPAC3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESCn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1Cl
InChIInChI=1S/C25H22ClN3O4S/c1-28-22(8-9-27-28)20-12-18(23(14-21(20)26)29-10-2-3-11-29)15-34(32,33)24-13-17(25(30)31)6-7-19(24)16-4-5-16/h2-3,6-14,16H,4-5,15H2,1H3,(H,30,31)
InChIKeyMYUBEXFBKOYVLP-UHFFFAOYSA-N
MW495.99 g/mol
LogP5.08
Rot. Bonds7

About 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167568651) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
PubChem CID167568651
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC Name3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESCn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1Cl
InChIInChI=1S/C25H22ClN3O4S/c1-28-22(8-9-27-28)20-12-18(23(14-21(20)26)29-10-2-3-11-29)15-34(32,33)24-13-17(25(30)31)6-7-19(24)16-4-5-16/h2-3,6-14,16H,4-5,15H2,1H3,(H,30,31)
InChIKeyMYUBEXFBKOYVLP-UHFFFAOYSA-N
XLogP5.08
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167568651) is 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is Cn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1Cl.
What is the InChIKey of 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The InChIKey is MYUBEXFBKOYVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-28-22(8-9-27-28)20-12-18(23(14-21(20)26)29-10-2-3-11-29)15-34(32,33)24-13-17(25(30)31)6-7-19(24)16-4-5-16/h2-3,6-14,16H,4-5,15H2,1H3,(H,30,31).
What are the key properties of 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 495.99 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167568651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).