5-methyl-1-(4,4,4-trifluorobutyl)pyrazole-4-carboxylic acid

C9H11F3N2O2 — CID 115514373

IUPAC5-methyl-1-(4,4,4-trifluorobutyl)pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1CCCC(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-6-7(8(15)16)5-13-14(6)4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H,15,16)
InChIKeyWKPPQMAPJPCXMH-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.23
Rot. Bonds4

About 5-methyl-1-(4,4,4-trifluorobutyl)pyrazole-4-carboxylic acid

5-methyl-1-(4,4,4-trifluorobutyl)pyrazole-4-carboxylic acid (PubChem CID 115514373) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 5-methyl-1-(4,4,4-trifluorobutyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(4,4,4-trifluorobutyl)pyrazole-4-carboxylic acid
PubChem CID115514373
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name5-methyl-1-(4,4,4-trifluorobutyl)pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1CCCC(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-6-7(8(15)16)5-13-14(6)4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H,15,16)
InChIKeyWKPPQMAPJPCXMH-UHFFFAOYSA-N
XLogP2.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoropropyl)-5-methylpyrazole-4-carboxylic acid
CID 81113615
1-(4-cyano-4-methylpentyl)-5-methylpyrazole-4-carboxylic acid
CID 65255882
5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
CID 175848661
1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid
CID 116631445
2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid
CID 115514375
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-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82089556
1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 61270535
1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 106264462
1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 112652512
1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 43471149

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4,4,4-trifluorobutyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-(4,4,4-trifluorobutyl)pyrazole-4-carboxylic acid (CID 115514373) is 5-methyl-1-(4,4,4-trifluorobutyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(4,4,4-trifluorobutyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-(4,4,4-trifluorobutyl)pyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1CCCC(F)(F)F.
What is the InChIKey of 5-methyl-1-(4,4,4-trifluorobutyl)pyrazole-4-carboxylic acid?
The InChIKey is WKPPQMAPJPCXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-6-7(8(15)16)5-13-14(6)4-2-3-9(10,11)12/h5H,2-4H2,1H3,(H,15,16).
What are the key properties of 5-methyl-1-(4,4,4-trifluorobutyl)pyrazole-4-carboxylic acid?
5-methyl-1-(4,4,4-trifluorobutyl)pyrazole-4-carboxylic acid has a molecular weight of 236.19 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4,4,4-trifluorobutyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 115514373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).