[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamic acid

C7H8F3N3O2 — CID 71150272

IUPAC[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamic acid
SMILESCc1cc(NC(=O)O)nn1CC(F)(F)F
InChIInChI=1S/C7H8F3N3O2/c1-4-2-5(11-6(14)15)12-13(4)3-7(8,9)10/h2H,3H2,1H3,(H,11,12)(H,14,15)
InChIKeyIKCGDABUPVPIIR-UHFFFAOYSA-N
MW223.15 g/mol
LogP1.84
Rot. Bonds2

About [5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamic acid

[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamic acid (PubChem CID 71150272) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is [5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamic acid.

Molecular Properties

Compound Name[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamic acid
PubChem CID71150272
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamic acid
SMILESCc1cc(NC(=O)O)nn1CC(F)(F)F
InChIInChI=1S/C7H8F3N3O2/c1-4-2-5(11-6(14)15)12-13(4)3-7(8,9)10/h2H,3H2,1H3,(H,11,12)(H,14,15)
InChIKeyIKCGDABUPVPIIR-UHFFFAOYSA-N
XLogP1.84
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-amine
CID 19622835
3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-amine
CID 45600694
2,2,2-trifluoroethyl N-(1,5-dimethyl-1H-pyrazol-3-yl)carbamate
CID 129912647
N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-N'-(2,2,2-trifluoroethyl)urea
CID 118792560
1-(2,2-difluoroethyl)-5-methyl-1H-pyrazol-3-amine
CID 19622837
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazol-5-amine
CID 25247599
1-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-amine
CID 25247986
N-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide
CID 59492320
prop-1-en-2-yl N-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate
CID 66728821
[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid
CID 66876319
[1-(Cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid
CID 67496788
Methyl-[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid
CID 68299542

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamic acid?
The IUPAC name of [5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamic acid (CID 71150272) is [5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamic acid.
What is the SMILES notation for [5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamic acid?
The canonical SMILES for [5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamic acid is Cc1cc(NC(=O)O)nn1CC(F)(F)F.
What is the InChIKey of [5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamic acid?
The InChIKey is IKCGDABUPVPIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-4-2-5(11-6(14)15)12-13(4)3-7(8,9)10/h2H,3H2,1H3,(H,11,12)(H,14,15).
What are the key properties of [5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamic acid?
[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamic acid has a molecular weight of 223.15 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamic acid is sourced from PubChem (CID 71150272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).