2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid

C12H10ClFN2O2 — CID 115068562

IUPAC2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cnn(Cc2cccc(F)c2)c1Cl
InChIInChI=1S/C12H10ClFN2O2/c13-12-9(5-11(17)18)6-15-16(12)7-8-2-1-3-10(14)4-8/h1-4,6H,5,7H2,(H,17,18)
InChIKeyLBLPDNBBMUKAJP-UHFFFAOYSA-N
MW268.68 g/mol
LogP2.35
Rot. Bonds4

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

2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid (PubChem CID 115068562) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.68 g/mol. Its IUPAC name is 2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid
PubChem CID115068562
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.68 g/mol
Exact Mass268.04
IUPAC Name2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cnn(Cc2cccc(F)c2)c1Cl
InChIInChI=1S/C12H10ClFN2O2/c13-12-9(5-11(17)18)6-15-16(12)7-8-2-1-3-10(14)4-8/h1-4,6H,5,7H2,(H,17,18)
InChIKeyLBLPDNBBMUKAJP-UHFFFAOYSA-N
XLogP2.35
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole
CID 66438838
2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetic acid
CID 84758809
5-bromo-1-[(3-fluorophenyl)methyl]pyrazol-4-ol
CID 117232569
[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine
CID 63278587
[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]methanol
CID 115068523
[1-[(3-bromophenyl)methyl]-5-chloropyrazol-4-yl]methanol
CID 115068526
[1-[(3-fluorophenyl)methyl]-5-propylpyrazol-4-yl]methanol
CID 66439220
5-chloro-4-cyclohexyloxy-1-[(3-fluorophenyl)methyl]pyrazole
CID 117232551
5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole
CID 63279022
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19404266
2-[5-chloro-1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanamine
CID 115068545
2-[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]acetic acid
CID 66907247

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid (CID 115068562) is 2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid is O=C(O)Cc1cnn(Cc2cccc(F)c2)c1Cl.
What is the InChIKey of 2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid?
The InChIKey is LBLPDNBBMUKAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c13-12-9(5-11(17)18)6-15-16(12)7-8-2-1-3-10(14)4-8/h1-4,6H,5,7H2,(H,17,18).
What are the key properties of 2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid?
2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid has a molecular weight of 268.68 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 115068562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).