4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5-methylpyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid

C22H14ClF4N3O2 — CID 123861869

IUPAC4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5-methylpyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCc1cc2c(-c3ccc(C(=O)O)cc3F)nn(Cc3c(Cl)cccc3C(F)(F)F)c2cn1
InChIInChI=1S/C22H14ClF4N3O2/c1-11-7-14-19(9-28-11)30(10-15-16(22(25,26)27)3-2-4-17(15)23)29-20(14)13-6-5-12(21(31)32)8-18(13)24/h2-9H,10H2,1H3,(H,31,32)
InChIKeyJNERQOIPGZSURR-UHFFFAOYSA-N
MW463.82 g/mol
LogP5.96
Rot. Bonds4

About 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5-methylpyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5-methylpyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 123861869) has the molecular formula C22H14ClF4N3O2 and a molecular weight of 463.82 g/mol. Its IUPAC name is 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5-methylpyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5-methylpyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID123861869
Molecular FormulaC22H14ClF4N3O2
Molecular Weight463.82 g/mol
Exact Mass463.07
IUPAC Name4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5-methylpyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCc1cc2c(-c3ccc(C(=O)O)cc3F)nn(Cc3c(Cl)cccc3C(F)(F)F)c2cn1
InChIInChI=1S/C22H14ClF4N3O2/c1-11-7-14-19(9-28-11)30(10-15-16(22(25,26)27)3-2-4-17(15)23)29-20(14)13-6-5-12(21(31)32)8-18(13)24/h2-9H,10H2,1H3,(H,31,32)
InChIKeyJNERQOIPGZSURR-UHFFFAOYSA-N
XLogP5.96
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.82
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5-methylpyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5-methylpyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid (CID 123861869) is 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5-methylpyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5-methylpyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5-methylpyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid is Cc1cc2c(-c3ccc(C(=O)O)cc3F)nn(Cc3c(Cl)cccc3C(F)(F)F)c2cn1.
What is the InChIKey of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5-methylpyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is JNERQOIPGZSURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N3O2/c1-11-7-14-19(9-28-11)30(10-15-16(22(25,26)27)3-2-4-17(15)23)29-20(14)13-6-5-12(21(31)32)8-18(13)24/h2-9H,10H2,1H3,(H,31,32).
What are the key properties of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5-methylpyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5-methylpyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 463.82 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5-methylpyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 123861869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).