2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid

C19H17FN2O2 — CID 137404588

IUPAC2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid
SMILESCc1c(Cc2ccc(-n3cccn3)cc2)cc(C(=O)O)c(F)c1C
InChIInChI=1S/C19H17FN2O2/c1-12-13(2)18(20)17(19(23)24)11-15(12)10-14-4-6-16(7-5-14)22-9-3-8-21-22/h3-9,11H,10H2,1-2H3,(H,23,24)
InChIKeyDURLYVIPKCAQMS-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.92
Rot. Bonds4

About 2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid

2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid (PubChem CID 137404588) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid
PubChem CID137404588
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Name2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid
SMILESCc1c(Cc2ccc(-n3cccn3)cc2)cc(C(=O)O)c(F)c1C
InChIInChI=1S/C19H17FN2O2/c1-12-13(2)18(20)17(19(23)24)11-15(12)10-14-4-6-16(7-5-14)22-9-3-8-21-22/h3-9,11H,10H2,1-2H3,(H,23,24)
InChIKeyDURLYVIPKCAQMS-UHFFFAOYSA-N
XLogP3.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate
CID 118468338
3-fluoro-N-(2-hydroxycyclohexyl)-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 137404593
2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 137404589
2-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrazole
CID 175305227
2-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 137404570
2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 137404581
1-(3-benzyl-4-methylphenyl)pyrazole
CID 58508496
7-[(4-pyrazol-1-ylphenyl)methyl]furo[3,2-b]pyridine-5-carboxylic acid
CID 142503654
N-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide
CID 155125028
3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one
CID 135309424
methyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate
CID 118468333
8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one
CID 155275201

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid (CID 137404588) is 2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid is Cc1c(Cc2ccc(-n3cccn3)cc2)cc(C(=O)O)c(F)c1C.
What is the InChIKey of 2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid?
The InChIKey is DURLYVIPKCAQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2/c1-12-13(2)18(20)17(19(23)24)11-15(12)10-14-4-6-16(7-5-14)22-9-3-8-21-22/h3-9,11H,10H2,1-2H3,(H,23,24).
What are the key properties of 2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid?
2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid has a molecular weight of 324.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid is sourced from PubChem (CID 137404588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).