1-methyl-3-propyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid

C9H11F3N2O2 — CID 151660212

IUPAC1-methyl-3-propyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCCCc1nn(C)c(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-3-4-5-6(9(10,11)12)7(8(15)16)14(2)13-5/h3-4H2,1-2H3,(H,15,16)
InChIKeyQWJHDNYIGNYECH-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.09
Rot. Bonds3

About 1-methyl-3-propyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid

1-methyl-3-propyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 151660212) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1-methyl-3-propyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-propyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID151660212
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name1-methyl-3-propyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCCCc1nn(C)c(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-3-4-5-6(9(10,11)12)7(8(15)16)14(2)13-5/h3-4H2,1-2H3,(H,15,16)
InChIKeyQWJHDNYIGNYECH-UHFFFAOYSA-N
XLogP2.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylic acid
CID 720529
2-Methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid
CID 850411
1-methyl-3-propyl-1H-pyrazole-5-carboxylic acid
CID 587797
1-Methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylic acid
CID 3157470
1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid
CID 3159609
1-methyl-5-propyl-1H-pyrazole-3-carboxylic acid
CID 9898937
3-cyclopropyl-1-methyl-1H-pyrazole-5-carboxylic acid
CID 3159656
2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
CID 15008414
1-Methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 24271319
1-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
CID 24271363
3-Cyclopropyl-1-ethyl-1H-pyrazole-5-carboxylic acid
CID 25220763
5-cyclopropyl-1-methyl-1H-pyrazole-3-carboxylic acid
CID 54595350

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-3-propyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 151660212) is 1-methyl-3-propyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-3-propyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-3-propyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid is CCCc1nn(C)c(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-methyl-3-propyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is QWJHDNYIGNYECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-3-4-5-6(9(10,11)12)7(8(15)16)14(2)13-5/h3-4H2,1-2H3,(H,15,16).
What are the key properties of 1-methyl-3-propyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-methyl-3-propyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 236.19 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 151660212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).