4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid

C24H15ClF3N3O4S — CID 90466286

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)NC4CC4)sc23)cc1
InChIInChI=1S/C24H15ClF3N3O4S/c25-15-3-1-2-14(24(26,27)28)18(15)22(33)31-16-10-17(21(32)29-13-8-9-13)36-20(16)19(30-31)11-4-6-12(7-5-11)23(34)35/h1-7,10,13H,8-9H2,(H,29,32)(H,34,35)
InChIKeyCHLFGJMFUAGYMU-UHFFFAOYSA-N
MW533.92 g/mol
LogP5.72
Rot. Bonds5

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid (PubChem CID 90466286) has the molecular formula C24H15ClF3N3O4S and a molecular weight of 533.92 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid
PubChem CID90466286
Molecular FormulaC24H15ClF3N3O4S
Molecular Weight533.92 g/mol
Exact Mass533.04
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)NC4CC4)sc23)cc1
InChIInChI=1S/C24H15ClF3N3O4S/c25-15-3-1-2-14(24(26,27)28)18(15)22(33)31-16-10-17(21(32)29-13-8-9-13)36-20(16)19(30-31)11-4-6-12(7-5-11)23(34)35/h1-7,10,13H,8-9H2,(H,29,32)(H,34,35)
InChIKeyCHLFGJMFUAGYMU-UHFFFAOYSA-N
XLogP5.72
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.92
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid (CID 90466286) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)NC4CC4)sc23)cc1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid?
The InChIKey is CHLFGJMFUAGYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N3O4S/c25-15-3-1-2-14(24(26,27)28)18(15)22(33)31-16-10-17(21(32)29-13-8-9-13)36-20(16)19(30-31)11-4-6-12(7-5-11)23(34)35/h1-7,10,13H,8-9H2,(H,29,32)(H,34,35).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid has a molecular weight of 533.92 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(cyclopropylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 90466286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).