1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]azetidine-3-carboxylic acid

C25H20ClN3O5S2 — CID 59632273

IUPAC1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]azetidine-3-carboxylic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)N4CC(C(=O)O)C4)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C25H20ClN3O5S2/c1-36(33,34)17-6-4-5-15(11-17)22-9-10-23(35-22)21-12-19(24(30)28-13-16(14-28)25(31)32)27-29(21)20-8-3-2-7-18(20)26/h2-12,16H,13-14H2,1H3,(H,31,32)
InChIKeyVHRFWVCWSKBWRR-UHFFFAOYSA-N
MW542.04 g/mol
LogP4.48
Rot. Bonds6

About 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]azetidine-3-carboxylic acid

1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]azetidine-3-carboxylic acid (PubChem CID 59632273) has the molecular formula C25H20ClN3O5S2 and a molecular weight of 542.04 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]azetidine-3-carboxylic acid
PubChem CID59632273
Molecular FormulaC25H20ClN3O5S2
Molecular Weight542.04 g/mol
Exact Mass541.05
IUPAC Name1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]azetidine-3-carboxylic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)N4CC(C(=O)O)C4)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C25H20ClN3O5S2/c1-36(33,34)17-6-4-5-15(11-17)22-9-10-23(35-22)21-12-19(24(30)28-13-16(14-28)25(31)32)27-29(21)20-8-3-2-7-18(20)26/h2-12,16H,13-14H2,1H3,(H,31,32)
InChIKeyVHRFWVCWSKBWRR-UHFFFAOYSA-N
XLogP4.48
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.04
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]azetidine-3-carboxylic acid (CID 59632273) is 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]azetidine-3-carboxylic acid is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)N4CC(C(=O)O)C4)nn3-c3ccccc3Cl)s2)c1.
What is the InChIKey of 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]azetidine-3-carboxylic acid?
The InChIKey is VHRFWVCWSKBWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O5S2/c1-36(33,34)17-6-4-5-15(11-17)22-9-10-23(35-22)21-12-19(24(30)28-13-16(14-28)25(31)32)27-29(21)20-8-3-2-7-18(20)26/h2-12,16H,13-14H2,1H3,(H,31,32).
What are the key properties of 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]azetidine-3-carboxylic acid?
1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]azetidine-3-carboxylic acid has a molecular weight of 542.04 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59632273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).