3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-4-fluorobenzoic acid

C17H13ClFN3O2 — CID 110452765

IUPAC3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-4-fluorobenzoic acid
SMILESCc1cc(Nc2cc(C(=O)O)ccc2F)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H13ClFN3O2/c1-10-7-16(22(21-10)13-4-2-3-12(18)9-13)20-15-8-11(17(23)24)5-6-14(15)19/h2-9,20H,1H3,(H,23,24)
InChIKeyPGDUGJSQKLWMKD-UHFFFAOYSA-N
MW345.76 g/mol
LogP4.42
Rot. Bonds4

About 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-4-fluorobenzoic acid

3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-4-fluorobenzoic acid (PubChem CID 110452765) has the molecular formula C17H13ClFN3O2 and a molecular weight of 345.76 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-4-fluorobenzoic acid
PubChem CID110452765
Molecular FormulaC17H13ClFN3O2
Molecular Weight345.76 g/mol
Exact Mass345.07
IUPAC Name3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-4-fluorobenzoic acid
SMILESCc1cc(Nc2cc(C(=O)O)ccc2F)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H13ClFN3O2/c1-10-7-16(22(21-10)13-4-2-3-12(18)9-13)20-15-8-11(17(23)24)5-6-14(15)19/h2-9,20H,1H3,(H,23,24)
InChIKeyPGDUGJSQKLWMKD-UHFFFAOYSA-N
XLogP4.42
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-4-fluorobenzoic acid (CID 110452765) is 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-4-fluorobenzoic acid is Cc1cc(Nc2cc(C(=O)O)ccc2F)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-4-fluorobenzoic acid?
The InChIKey is PGDUGJSQKLWMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O2/c1-10-7-16(22(21-10)13-4-2-3-12(18)9-13)20-15-8-11(17(23)24)5-6-14(15)19/h2-9,20H,1H3,(H,23,24).
What are the key properties of 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-4-fluorobenzoic acid?
3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-4-fluorobenzoic acid has a molecular weight of 345.76 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 110452765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).