2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid

C23H18ClF3N2O2S2 — CID 59631760

IUPAC2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccc(Cl)s3)s2)c1
InChIInChI=1S/C23H18ClF3N2O2S2/c1-22(2,21(30)31)14-5-3-4-13(10-14)17-7-8-18(33-17)16-11-19(23(25,26)27)28-29(16)12-15-6-9-20(24)32-15/h3-11H,12H2,1-2H3,(H,30,31)
InChIKeyNZAPOUPOTQDLBH-UHFFFAOYSA-N
MW510.99 g/mol
LogP7.42
Rot. Bonds6

About 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid

2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid (PubChem CID 59631760) has the molecular formula C23H18ClF3N2O2S2 and a molecular weight of 510.99 g/mol. Its IUPAC name is 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid
PubChem CID59631760
Molecular FormulaC23H18ClF3N2O2S2
Molecular Weight510.99 g/mol
Exact Mass510.05
IUPAC Name2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccc(Cl)s3)s2)c1
InChIInChI=1S/C23H18ClF3N2O2S2/c1-22(2,21(30)31)14-5-3-4-13(10-14)17-7-8-18(33-17)16-11-19(23(25,26)27)28-29(16)12-15-6-9-20(24)32-15/h3-11H,12H2,1-2H3,(H,30,31)
InChIKeyNZAPOUPOTQDLBH-UHFFFAOYSA-N
XLogP7.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.99
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid (CID 59631760) is 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccc(Cl)s3)s2)c1.
What is the InChIKey of 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is NZAPOUPOTQDLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O2S2/c1-22(2,21(30)31)14-5-3-4-13(10-14)17-7-8-18(33-17)16-11-19(23(25,26)27)28-29(16)12-15-6-9-20(24)32-15/h3-11H,12H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid?
2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 510.99 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 59631760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).