1-(3-fluoropropyl)-5-methylpyrazole-4-carboxylic acid

C8H11FN2O2 — CID 81113615

IUPAC1-(3-fluoropropyl)-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1CCCF
InChIInChI=1S/C8H11FN2O2/c1-6-7(8(12)13)5-10-11(6)4-2-3-9/h5H,2-4H2,1H3,(H,12,13)
InChIKeyCYONNJKIHGQAJO-UHFFFAOYSA-N
MW186.19 g/mol
LogP1.25
Rot. Bonds4

About 1-(3-fluoropropyl)-5-methylpyrazole-4-carboxylic acid

1-(3-fluoropropyl)-5-methylpyrazole-4-carboxylic acid (PubChem CID 81113615) has the molecular formula C8H11FN2O2 and a molecular weight of 186.19 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoropropyl)-5-methylpyrazole-4-carboxylic acid
PubChem CID81113615
Molecular FormulaC8H11FN2O2
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name1-(3-fluoropropyl)-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1CCCF
InChIInChI=1S/C8H11FN2O2/c1-6-7(8(12)13)5-10-11(6)4-2-3-9/h5H,2-4H2,1H3,(H,12,13)
InChIKeyCYONNJKIHGQAJO-UHFFFAOYSA-N
XLogP1.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-(4,4,4-trifluorobutyl)pyrazole-4-carboxylic acid
CID 115514373
1-(4-cyano-4-methylpentyl)-5-methylpyrazole-4-carboxylic acid
CID 65255882
5-methyl-1-[2-(1-methylimidazol-2-yl)ethyl]pyrazole-4-carboxylic acid
CID 114528404
1-(2,3-dichloroprop-2-enyl)-5-methylpyrazole-4-carboxylic acid
CID 79173875
1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 106264462
5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
CID 175848661
1-(2-fluoroethyl)-5-methylpyrazole-4-carboximidate
CID 169217984
1-(3-aminopropyl)-N-[3-(dimethylamino)propyl]-N,5-dimethylpyrazole-4-carboxamide
CID 63695465
1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 112652512
[1-(3-aminopropyl)-5-methylpyrazol-4-yl]-(4,4-dimethylazepan-1-yl)methanone
CID 65283209
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
5-methyl-1-(1,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 175566202

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-fluoropropyl)-5-methylpyrazole-4-carboxylic acid (CID 81113615) is 1-(3-fluoropropyl)-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-fluoropropyl)-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-fluoropropyl)-5-methylpyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1CCCF.
What is the InChIKey of 1-(3-fluoropropyl)-5-methylpyrazole-4-carboxylic acid?
The InChIKey is CYONNJKIHGQAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2/c1-6-7(8(12)13)5-10-11(6)4-2-3-9/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 1-(3-fluoropropyl)-5-methylpyrazole-4-carboxylic acid?
1-(3-fluoropropyl)-5-methylpyrazole-4-carboxylic acid has a molecular weight of 186.19 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 81113615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).