4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid

C21H15ClFN3O2 — CID 126500504

IUPAC4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCc1cccc(Cl)c1Cn1nc(-c2ccc(C(=O)O)cc2F)c2ccncc21
InChIInChI=1S/C21H15ClFN3O2/c1-12-3-2-4-17(22)16(12)11-26-19-10-24-8-7-15(19)20(25-26)14-6-5-13(21(27)28)9-18(14)23/h2-10H,11H2,1H3,(H,27,28)
InChIKeySJSLPDRSHPMXRA-UHFFFAOYSA-N
MW395.82 g/mol
LogP4.95
Rot. Bonds4

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

4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 126500504) has the molecular formula C21H15ClFN3O2 and a molecular weight of 395.82 g/mol. Its IUPAC name is 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID126500504
Molecular FormulaC21H15ClFN3O2
Molecular Weight395.82 g/mol
Exact Mass395.08
IUPAC Name4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCc1cccc(Cl)c1Cn1nc(-c2ccc(C(=O)O)cc2F)c2ccncc21
InChIInChI=1S/C21H15ClFN3O2/c1-12-3-2-4-17(22)16(12)11-26-19-10-24-8-7-15(19)20(25-26)14-6-5-13(21(27)28)9-18(14)23/h2-10H,11H2,1H3,(H,27,28)
InChIKeySJSLPDRSHPMXRA-UHFFFAOYSA-N
XLogP4.95
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 54.95
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-methylphenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid (CID 126500504) is 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid is Cc1cccc(Cl)c1Cn1nc(-c2ccc(C(=O)O)cc2F)c2ccncc21.
What is the InChIKey of 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is SJSLPDRSHPMXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O2/c1-12-3-2-4-17(22)16(12)11-26-19-10-24-8-7-15(19)20(25-26)14-6-5-13(21(27)28)9-18(14)23/h2-10H,11H2,1H3,(H,27,28).
What are the key properties of 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 395.82 g/mol, XLogP of 4.95, 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-methylphenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 126500504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).