1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid

C12H11FN2O3 — CID 115069336

IUPAC1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid
SMILESCOc1c(C(=O)O)cnn1Cc1ccc(F)cc1
InChIInChI=1S/C12H11FN2O3/c1-18-11-10(12(16)17)6-14-15(11)7-8-2-4-9(13)5-3-8/h2-6H,7H2,1H3,(H,16,17)
InChIKeyDCJFNHYMMFUCDR-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.78
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid

1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid (PubChem CID 115069336) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid
PubChem CID115069336
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid
SMILESCOc1c(C(=O)O)cnn1Cc1ccc(F)cc1
InChIInChI=1S/C12H11FN2O3/c1-18-11-10(12(16)17)6-14-15(11)7-8-2-4-9(13)5-3-8/h2-6H,7H2,1H3,(H,16,17)
InChIKeyDCJFNHYMMFUCDR-UHFFFAOYSA-N
XLogP1.78
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 63275359
1-benzyl-5-fluoropyrazole-4-carboxylic acid
CID 115031839
4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid
CID 54202201
4-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxylic acid
CID 46398734
5-bromo-1-[(4-fluorophenyl)methyl]-4-methoxypyrazole
CID 117232705
5-(2-methoxyethenyl)-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylic acid
CID 67434499
1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 43471149
6-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 25252382
1-(1-benzyl-5-fluoropyrazol-4-yl)ethanone
CID 115030502
1-ethyl-5-(4-fluorophenoxy)carbonylpyrazole-4-carboxylic acid
CID 117219162
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
1-benzyl-5-ethyl-N-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 78874296

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid (CID 115069336) is 1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid is COc1c(C(=O)O)cnn1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid?
The InChIKey is DCJFNHYMMFUCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-18-11-10(12(16)17)6-14-15(11)7-8-2-4-9(13)5-3-8/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid?
1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid has a molecular weight of 250.23 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid is sourced from PubChem (CID 115069336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).