5-amino-4-propan-2-yl-1-(trifluoromethyl)pyrazole-3-carboxylic acid

C8H10F3N3O2 — CID 105498750

IUPAC5-amino-4-propan-2-yl-1-(trifluoromethyl)pyrazole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nn(C(F)(F)F)c1N
InChIInChI=1S/C8H10F3N3O2/c1-3(2)4-5(7(15)16)13-14(6(4)12)8(9,10)11/h3H,12H2,1-2H3,(H,15,16)
InChIKeyOWKIJBMPAKBLBK-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.76
Rot. Bonds2

About 5-amino-4-propan-2-yl-1-(trifluoromethyl)pyrazole-3-carboxylic acid

5-amino-4-propan-2-yl-1-(trifluoromethyl)pyrazole-3-carboxylic acid (PubChem CID 105498750) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 5-amino-4-propan-2-yl-1-(trifluoromethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-4-propan-2-yl-1-(trifluoromethyl)pyrazole-3-carboxylic acid
PubChem CID105498750
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name5-amino-4-propan-2-yl-1-(trifluoromethyl)pyrazole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nn(C(F)(F)F)c1N
InChIInChI=1S/C8H10F3N3O2/c1-3(2)4-5(7(15)16)13-14(6(4)12)8(9,10)11/h3H,12H2,1-2H3,(H,15,16)
InChIKeyOWKIJBMPAKBLBK-UHFFFAOYSA-N
XLogP1.76
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-propan-2-yl-1-(trifluoromethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-4-propan-2-yl-1-(trifluoromethyl)pyrazole-3-carboxylic acid (CID 105498750) is 5-amino-4-propan-2-yl-1-(trifluoromethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-4-propan-2-yl-1-(trifluoromethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-4-propan-2-yl-1-(trifluoromethyl)pyrazole-3-carboxylic acid is CC(C)c1c(C(=O)O)nn(C(F)(F)F)c1N.
What is the InChIKey of 5-amino-4-propan-2-yl-1-(trifluoromethyl)pyrazole-3-carboxylic acid?
The InChIKey is OWKIJBMPAKBLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-3(2)4-5(7(15)16)13-14(6(4)12)8(9,10)11/h3H,12H2,1-2H3,(H,15,16).
What are the key properties of 5-amino-4-propan-2-yl-1-(trifluoromethyl)pyrazole-3-carboxylic acid?
5-amino-4-propan-2-yl-1-(trifluoromethyl)pyrazole-3-carboxylic acid has a molecular weight of 237.18 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-propan-2-yl-1-(trifluoromethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 105498750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).