1-amino-1-(1H-pyrazol-5-yl)-2-(trifluoromethyl)butan-1-ol

C8H12F3N3O — CID 170172115

IUPAC1-amino-1-(1H-pyrazol-5-yl)-2-(trifluoromethyl)butan-1-ol
SMILESCCC(C(F)(F)F)C(N)(O)c1ccn[nH]1
InChIInChI=1S/C8H12F3N3O/c1-2-5(8(9,10)11)7(12,15)6-3-4-13-14-6/h3-5,15H,2,12H2,1H3,(H,13,14)
InChIKeyWMCSUUNVWSYCTQ-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.10
Rot. Bonds3

About 1-amino-1-(1H-pyrazol-5-yl)-2-(trifluoromethyl)butan-1-ol

1-amino-1-(1H-pyrazol-5-yl)-2-(trifluoromethyl)butan-1-ol (PubChem CID 170172115) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is 1-amino-1-(1H-pyrazol-5-yl)-2-(trifluoromethyl)butan-1-ol.

Molecular Properties

Compound Name1-amino-1-(1H-pyrazol-5-yl)-2-(trifluoromethyl)butan-1-ol
PubChem CID170172115
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name1-amino-1-(1H-pyrazol-5-yl)-2-(trifluoromethyl)butan-1-ol
SMILESCCC(C(F)(F)F)C(N)(O)c1ccn[nH]1
InChIInChI=1S/C8H12F3N3O/c1-2-5(8(9,10)11)7(12,15)6-3-4-13-14-6/h3-5,15H,2,12H2,1H3,(H,13,14)
InChIKeyWMCSUUNVWSYCTQ-UHFFFAOYSA-N
XLogP1.10
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-(1H-pyrazol-5-yl)-2-(trifluoromethyl)butan-1-ol?
The IUPAC name of 1-amino-1-(1H-pyrazol-5-yl)-2-(trifluoromethyl)butan-1-ol (CID 170172115) is 1-amino-1-(1H-pyrazol-5-yl)-2-(trifluoromethyl)butan-1-ol.
What is the SMILES notation for 1-amino-1-(1H-pyrazol-5-yl)-2-(trifluoromethyl)butan-1-ol?
The canonical SMILES for 1-amino-1-(1H-pyrazol-5-yl)-2-(trifluoromethyl)butan-1-ol is CCC(C(F)(F)F)C(N)(O)c1ccn[nH]1.
What is the InChIKey of 1-amino-1-(1H-pyrazol-5-yl)-2-(trifluoromethyl)butan-1-ol?
The InChIKey is WMCSUUNVWSYCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-2-5(8(9,10)11)7(12,15)6-3-4-13-14-6/h3-5,15H,2,12H2,1H3,(H,13,14).
What are the key properties of 1-amino-1-(1H-pyrazol-5-yl)-2-(trifluoromethyl)butan-1-ol?
1-amino-1-(1H-pyrazol-5-yl)-2-(trifluoromethyl)butan-1-ol has a molecular weight of 223.20 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-(1H-pyrazol-5-yl)-2-(trifluoromethyl)butan-1-ol is sourced from PubChem (CID 170172115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).