(E)-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]but-2-en-1-ol

C9H11F3N2O — CID 101394454

IUPAC(E)-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]but-2-en-1-ol
SMILESC/C=C/C(O)c1c(C(F)(F)F)cnn1C
InChIInChI=1S/C9H11F3N2O/c1-3-4-7(15)8-6(9(10,11)12)5-13-14(8)2/h3-5,7,15H,1-2H3/b4-3+
InChIKeyJWTWBZUSFHKUMN-ONEGZZNKSA-N
MW220.19 g/mol
LogP2.05
Rot. Bonds2

About (E)-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]but-2-en-1-ol

(E)-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]but-2-en-1-ol (PubChem CID 101394454) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is (E)-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]but-2-en-1-ol
PubChem CID101394454
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name(E)-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]but-2-en-1-ol
SMILESC/C=C/C(O)c1c(C(F)(F)F)cnn1C
InChIInChI=1S/C9H11F3N2O/c1-3-4-7(15)8-6(9(10,11)12)5-13-14(8)2/h3-5,7,15H,1-2H3/b4-3+
InChIKeyJWTWBZUSFHKUMN-ONEGZZNKSA-N
XLogP2.05
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(1-methyl-1H-pyrazol-3-yl)ethan-1-ol
CID 26370413
(1S)-1-(1-methyl-1H-pyrazol-3-yl)ethan-1-ol
CID 26370414
1-(1-methyl-1H-pyrazol-5-yl)ethan-1-ol
CID 63961152
(1R)-1-(1-methyl-1H-pyrazol-5-yl)ethan-1-ol
CID 95258266
(1R)-1-(1,4-dimethyl-1H-pyrazol-5-yl)ethan-1-ol
CID 154828527
2,2,2-trifluoro-1-(1-methyl-1H-pyrazol-5-yl)ethan-1-ol
CID 63962847
(1S)-1-(1-methyl-1H-pyrazol-5-yl)ethan-1-ol
CID 95258265
(4-ethyl-1-methyl-1H-pyrazol-3-yl)methanol
CID 105422553
(1-methyl-4-(trifluoromethyl)-1H-pyrazol-5-yl)methanol
CID 124707038
2,2,2-trifluoro-1-[1-(propan-2-yl)-1H-pyrazol-5-yl]ethan-1-ol
CID 126973841
(1S)-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethan-1-ol
CID 146048589
(1S)-1-(1,4-dimethyl-1H-pyrazol-5-yl)ethan-1-ol
CID 154832493

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]but-2-en-1-ol?
The IUPAC name of (E)-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]but-2-en-1-ol (CID 101394454) is (E)-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]but-2-en-1-ol.
What is the SMILES notation for (E)-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]but-2-en-1-ol?
The canonical SMILES for (E)-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]but-2-en-1-ol is C/C=C/C(O)c1c(C(F)(F)F)cnn1C.
What is the InChIKey of (E)-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]but-2-en-1-ol?
The InChIKey is JWTWBZUSFHKUMN-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-3-4-7(15)8-6(9(10,11)12)5-13-14(8)2/h3-5,7,15H,1-2H3/b4-3+.
What are the key properties of (E)-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]but-2-en-1-ol?
(E)-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]but-2-en-1-ol has a molecular weight of 220.19 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]but-2-en-1-ol is sourced from PubChem (CID 101394454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).