4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid

C24H17ClF4N2O3S — CID 122458013

About 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122458013) has the molecular formula C24H17ClF4N2O3S and a molecular weight of 524.92 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid
• PubChem CID: 122458013
• Molecular Formula: C24H17ClF4N2O3S
• Molecular Weight: 524.92 g/mol
• Exact Mass: 524.06
• IUPAC Name: 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid
• SMILES: O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2SCCC3)c(F)c1
• InChI: InChI=1S/C24H17ClF4N2O3S/c25-15-4-1-3-14(23(8-9-23)24(27,28)29)18(15)21(32)31-17-5-2-10-35-20(17)19(30-31)13-7-6-12(22(33)34)11-16(13)26/h1,3-4,6-7,11H,2,5,8-10H2,(H,33,34)
• InChIKey: DCJNEDNOJWRSQH-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.92
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid?

The IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid (CID 122458013) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid.

What is the SMILES notation for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid?

The canonical SMILES for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2SCCC3)c(F)c1.

What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid?

The InChIKey is DCJNEDNOJWRSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF4N2O3S/c25-15-4-1-3-14(23(8-9-23)24(27,28)29)18(15)21(32)31-17-5-2-10-35-20(17)19(30-31)13-7-6-12(22(33)34)11-16(13)26/h1,3-4,6-7,11H,2,5,8-10H2,(H,33,34).

What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid?

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 524.92 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6,7-dihydro-5H-thiopyrano[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122458013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).