2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol

C13H14F3N3O — CID 4287677

IUPAC2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol
SMILESCc1nn(-c2ccccc2)c(N)c1C(C)(O)C(F)(F)F
InChIInChI=1S/C13H14F3N3O/c1-8-10(12(2,20)13(14,15)16)11(17)19(18-8)9-6-4-3-5-7-9/h3-7,20H,17H2,1-2H3
InChIKeyNKRGLSPWUOGFFV-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.53
Rot. Bonds2

About 2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol

2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 4287677) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID4287677
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol
SMILESCc1nn(-c2ccccc2)c(N)c1C(C)(O)C(F)(F)F
InChIInChI=1S/C13H14F3N3O/c1-8-10(12(2,20)13(14,15)16)11(17)19(18-8)9-6-4-3-5-7-9/h3-7,20H,17H2,1-2H3
InChIKeyNKRGLSPWUOGFFV-UHFFFAOYSA-N
XLogP2.53
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol (CID 4287677) is 2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol is Cc1nn(-c2ccccc2)c(N)c1C(C)(O)C(F)(F)F.
What is the InChIKey of 2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is NKRGLSPWUOGFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-8-10(12(2,20)13(14,15)16)11(17)19(18-8)9-6-4-3-5-7-9/h3-7,20H,17H2,1-2H3.
What are the key properties of 2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol?
2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 285.27 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 4287677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).