1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid

C7H9FN2O2 — CID 119053480

IUPAC1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid
SMILESCCn1nc(C)c(C(=O)O)c1F
InChIInChI=1S/C7H9FN2O2/c1-3-10-6(8)5(7(11)12)4(2)9-10/h3H2,1-2H3,(H,11,12)
InChIKeyYSHKCSUPBXMWAB-UHFFFAOYSA-N
MW172.16 g/mol
LogP1.05
Rot. Bonds2

About 1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid

1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid (PubChem CID 119053480) has the molecular formula C7H9FN2O2 and a molecular weight of 172.16 g/mol. Its IUPAC name is 1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid
PubChem CID119053480
Molecular FormulaC7H9FN2O2
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Name1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid
SMILESCCn1nc(C)c(C(=O)O)c1F
InChIInChI=1S/C7H9FN2O2/c1-3-10-6(8)5(7(11)12)4(2)9-10/h3H2,1-2H3,(H,11,12)
InChIKeyYSHKCSUPBXMWAB-UHFFFAOYSA-N
XLogP1.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl chloride
CID 122164972
1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 19622826
3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
CID 66045019
1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43807968
3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazole-4-carboxylic acid
CID 43565544
3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid
CID 43565541
(5-chloro-1-ethyl-3-methylpyrazol-4-yl)-phenylmethanone
CID 22747496
ethane;ethyl 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
CID 143211364
1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565542
1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 62126743
1-ethyl-3,5-dimethyl-N-propylpyrazole-4-carboxamide
CID 19472103
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid (CID 119053480) is 1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid is CCn1nc(C)c(C(=O)O)c1F.
What is the InChIKey of 1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid?
The InChIKey is YSHKCSUPBXMWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O2/c1-3-10-6(8)5(7(11)12)4(2)9-10/h3H2,1-2H3,(H,11,12).
What are the key properties of 1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid?
1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid has a molecular weight of 172.16 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 119053480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).