1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C9H11F3N2O2 — CID 1482039

IUPAC1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(C)(C)n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-8(2,3)14-6(9(10,11)12)5(4-13-14)7(15)16/h4H,1-3H3,(H,15,16)
InChIKeyLBPZUNLSYYEDFB-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.36
Rot. Bonds1

About 1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 1482039) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID1482039
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(C)(C)n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-8(2,3)14-6(9(10,11)12)5(4-13-14)7(15)16/h4H,1-3H3,(H,15,16)
InChIKeyLBPZUNLSYYEDFB-UHFFFAOYSA-N
XLogP2.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 2775665
3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 18983008
1,5-Dimethyl-1H-pyrazole-4-carboxylic acid
CID 1273303
1,3-dimethyl-1H-pyrazole-4-carboxylic acid
CID 1273304
5-Methyl-1-propyl-1H-pyrazole-4-carboxylic acid
CID 646418
1-Methyl-5-(trifluoromethyl)pyrazole-4-carboxylic Acid
CID 2807771
1-Ethyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 1075881
1-ethyl-5-methyl-1H-pyrazole-4-carboxylic acid
CID 1075882
1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-, ethyl ester
CID 2782970
Ethyl 3-difluoromethyl-1-methyl-4-pyrazole carboxylate
CID 11644126
1-tert-butyl-5-ethyl-1H-pyrazole-4-carboxylic acid
CID 39869100
5-methyl-1-(pentan-3-yl)-1H-pyrazole-4-carboxylic acid
CID 61270534

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 1482039) is 1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CC(C)(C)n1ncc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is LBPZUNLSYYEDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-8(2,3)14-6(9(10,11)12)5(4-13-14)7(15)16/h4H,1-3H3,(H,15,16).
What are the key properties of 1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 236.19 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 1482039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).