2-[4-chloro-5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid

C18H14ClFN2O3 — CID 135132785

IUPAC2-[4-chloro-5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid
SMILESCOCn1nc(-c2ccccc2C(=O)O)c(Cl)c1-c1ccc(F)cc1
InChIInChI=1S/C18H14ClFN2O3/c1-25-10-22-17(11-6-8-12(20)9-7-11)15(19)16(21-22)13-4-2-3-5-14(13)18(23)24/h2-9H,10H2,1H3,(H,23,24)
InChIKeyUBJLBTXPELHNQX-UHFFFAOYSA-N
MW360.77 g/mol
LogP4.31
Rot. Bonds5

About 2-[4-chloro-5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid

2-[4-chloro-5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid (PubChem CID 135132785) has the molecular formula C18H14ClFN2O3 and a molecular weight of 360.77 g/mol. Its IUPAC name is 2-[4-chloro-5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-chloro-5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid
PubChem CID135132785
Molecular FormulaC18H14ClFN2O3
Molecular Weight360.77 g/mol
Exact Mass360.07
IUPAC Name2-[4-chloro-5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid
SMILESCOCn1nc(-c2ccccc2C(=O)O)c(Cl)c1-c1ccc(F)cc1
InChIInChI=1S/C18H14ClFN2O3/c1-25-10-22-17(11-6-8-12(20)9-7-11)15(19)16(21-22)13-4-2-3-5-14(13)18(23)24/h2-9H,10H2,1H3,(H,23,24)
InChIKeyUBJLBTXPELHNQX-UHFFFAOYSA-N
XLogP4.31
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid?
The IUPAC name of 2-[4-chloro-5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid (CID 135132785) is 2-[4-chloro-5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 2-[4-chloro-5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid?
The canonical SMILES for 2-[4-chloro-5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid is COCn1nc(-c2ccccc2C(=O)O)c(Cl)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[4-chloro-5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid?
The InChIKey is UBJLBTXPELHNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O3/c1-25-10-22-17(11-6-8-12(20)9-7-11)15(19)16(21-22)13-4-2-3-5-14(13)18(23)24/h2-9H,10H2,1H3,(H,23,24).
What are the key properties of 2-[4-chloro-5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid?
2-[4-chloro-5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid has a molecular weight of 360.77 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 135132785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).