[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamic acid

C7H8F3N3O2 — CID 175847966

IUPAC[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamic acid
SMILESCc1nn(CC(F)(F)F)cc1NC(=O)O
InChIInChI=1S/C7H8F3N3O2/c1-4-5(11-6(14)15)2-13(12-4)3-7(8,9)10/h2,11H,3H2,1H3,(H,14,15)
InChIKeyAJCYWUQZYOPMHB-UHFFFAOYSA-N
MW223.15 g/mol
LogP1.84
Rot. Bonds2

About [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamic acid

[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamic acid (PubChem CID 175847966) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamic acid
PubChem CID175847966
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamic acid
SMILESCc1nn(CC(F)(F)F)cc1NC(=O)O
InChIInChI=1S/C7H8F3N3O2/c1-4-5(11-6(14)15)2-13(12-4)3-7(8,9)10/h2,11H,3H2,1H3,(H,14,15)
InChIKeyAJCYWUQZYOPMHB-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

3-Methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-amine
CID 19619547
5-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-amine
CID 69281513
1-(2-fluoroethyl)-5-methyl-1H-pyrazol-4-amine
CID 69281649
5-(difluoromethyl)-1-methyl-1H-pyrazol-4-amine hydrochloride
CID 71757376
1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-amine hydrochloride
CID 75480753
1-(difluoromethyl)-3-methyl-1H-pyrazol-4-amine hydrochloride
CID 90482916
1-(2,2-difluoroethyl)-5-methyl-1H-pyrazol-4-amine
CID 137698864
1-Methyl-3-(trifluoromethyl)-1H-pyrazol-4-amine
CID 19620734
1-(difluoromethyl)-5-methyl-1H-pyrazol-4-amine hydrochloride
CID 90482906
1-Ethyl-3-(trifluoromethyl)-1H-pyrazol-4-amine hydrochloride
CID 102565639
3-(difluoromethyl)-1-methyl-1H-pyrazol-4-amine hydrochloride
CID 121215468
N-(1,3-dimethylpyrazol-4-yl)acetamide
CID 19346285

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamic acid?
The IUPAC name of [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamic acid (CID 175847966) is [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamic acid.
What is the SMILES notation for [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamic acid?
The canonical SMILES for [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamic acid is Cc1nn(CC(F)(F)F)cc1NC(=O)O.
What is the InChIKey of [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamic acid?
The InChIKey is AJCYWUQZYOPMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-4-5(11-6(14)15)2-13(12-4)3-7(8,9)10/h2,11H,3H2,1H3,(H,14,15).
What are the key properties of [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamic acid?
[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-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 [3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]carbamic acid is sourced from PubChem (CID 175847966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).