[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanediol

C6H7F3N2O2 — CID 67183329

IUPAC[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanediol
SMILESCn1ncc(C(O)O)c1C(F)(F)F
InChIInChI=1S/C6H7F3N2O2/c1-11-4(6(7,8)9)3(2-10-11)5(12)13/h2,5,12-13H,1H3
InChIKeyBSDSNKTWDYXOKC-UHFFFAOYSA-N
MW196.13 g/mol
LogP0.42
Rot. Bonds1

About [1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanediol

[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanediol (PubChem CID 67183329) has the molecular formula C6H7F3N2O2 and a molecular weight of 196.13 g/mol. Its IUPAC name is [1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanediol.

Molecular Properties

Compound Name[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanediol
PubChem CID67183329
Molecular FormulaC6H7F3N2O2
Molecular Weight196.13 g/mol
Exact Mass196.05
IUPAC Name[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanediol
SMILESCn1ncc(C(O)O)c1C(F)(F)F
InChIInChI=1S/C6H7F3N2O2/c1-11-4(6(7,8)9)3(2-10-11)5(12)13/h2,5,12-13H,1H3
InChIKeyBSDSNKTWDYXOKC-UHFFFAOYSA-N
XLogP0.42
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanediol?
The IUPAC name of [1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanediol (CID 67183329) is [1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanediol.
What is the SMILES notation for [1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanediol?
The canonical SMILES for [1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanediol is Cn1ncc(C(O)O)c1C(F)(F)F.
What is the InChIKey of [1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanediol?
The InChIKey is BSDSNKTWDYXOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O2/c1-11-4(6(7,8)9)3(2-10-11)5(12)13/h2,5,12-13H,1H3.
What are the key properties of [1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanediol?
[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanediol has a molecular weight of 196.13 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanediol is sourced from PubChem (CID 67183329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).