1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol

C14H15F3N2O2 — CID 103210161

IUPAC1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESOC(CCOCC(F)(F)F)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)10-21-7-6-13(20)11-8-18-19(9-11)12-4-2-1-3-5-12/h1-5,8-9,13,20H,6-7,10H2
InChIKeyXWDUGTWELBWVEE-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.87
Rot. Bonds6

About 1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol

1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol (PubChem CID 103210161) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol.

Molecular Properties

Compound Name1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
PubChem CID103210161
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESOC(CCOCC(F)(F)F)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)10-21-7-6-13(20)11-8-18-19(9-11)12-4-2-1-3-5-12/h1-5,8-9,13,20H,6-7,10H2
InChIKeyXWDUGTWELBWVEE-UHFFFAOYSA-N
XLogP2.87
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole
CID 103210673
4-methoxy-4-methyl-1-(1-phenylpyrazol-4-yl)pentan-1-ol
CID 103028464
1-(1-phenylpyrazol-4-yl)pent-4-yn-1-ol
CID 63895964
(1-phenylpyrazol-4-yl)methanediol
CID 70397428
2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 62398863
1-(2-ethylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103147479
3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine
CID 82534378
(2-iodophenyl)-(1-phenylpyrazol-4-yl)methanol
CID 61088962
2-(2-methylphenyl)-1-(1-phenylpyrazol-4-yl)ethanol
CID 61089136
2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 60998462
1-(2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 55182098
1-phenyl-3-(4,4,4-trifluorobutoxy)propan-1-ol
CID 116693441

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The IUPAC name of 1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol (CID 103210161) is 1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol.
What is the SMILES notation for 1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The canonical SMILES for 1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol is OC(CCOCC(F)(F)F)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The InChIKey is XWDUGTWELBWVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c15-14(16,17)10-21-7-6-13(20)11-8-18-19(9-11)12-4-2-1-3-5-12/h1-5,8-9,13,20H,6-7,10H2.
What are the key properties of 1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol has a molecular weight of 300.28 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol is sourced from PubChem (CID 103210161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).