1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole

C16H15F3N2O — CID 172906887

IUPAC1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole
SMILESC#Cc1ccc(OC(F)(F)F)c(-c2cnn(CCCC)c2)c1
InChIInChI=1S/C16H15F3N2O/c1-3-5-8-21-11-13(10-20-21)14-9-12(4-2)6-7-15(14)22-16(17,18)19/h2,6-7,9-11H,3,5,8H2,1H3
InChIKeyWDCNDNRCGRSTAD-UHFFFAOYSA-N
MW308.30 g/mol
LogP4.23
Rot. Bonds5

About 1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole

1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole (PubChem CID 172906887) has the molecular formula C16H15F3N2O and a molecular weight of 308.30 g/mol. Its IUPAC name is 1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole.

Molecular Properties

Compound Name1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole
PubChem CID172906887
Molecular FormulaC16H15F3N2O
Molecular Weight308.30 g/mol
Exact Mass308.11
IUPAC Name1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole
SMILESC#Cc1ccc(OC(F)(F)F)c(-c2cnn(CCCC)c2)c1
InChIInChI=1S/C16H15F3N2O/c1-3-5-8-21-11-13(10-20-21)14-9-12(4-2)6-7-15(14)22-16(17,18)19/h2,6-7,9-11H,3,5,8H2,1H3
InChIKeyWDCNDNRCGRSTAD-UHFFFAOYSA-N
XLogP4.23
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-butylpyrazol-4-yl)-2-(trifluoromethoxy)benzaldehyde
CID 172994008
4-(1-butylpyrazol-4-yl)-3-(trifluoromethyl)benzonitrile
CID 170855207
4-[5-ethynyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole
CID 172906880
tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate
CID 172914782
4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene
CID 172879669
4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene
CID 175665602
4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene
CID 172879728
5-(1-butylpyrazol-4-yl)naphthalen-1-amine
CID 172677743
4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline
CID 171906285
3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile
CID 172990844
3-[4-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]propan-1-amine
CID 94277704
4-(1-butylpyrazol-4-yl)naphthalen-1-ol
CID 171396893

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole?
The IUPAC name of 1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole (CID 172906887) is 1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole.
What is the SMILES notation for 1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole?
The canonical SMILES for 1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole is C#Cc1ccc(OC(F)(F)F)c(-c2cnn(CCCC)c2)c1.
What is the InChIKey of 1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole?
The InChIKey is WDCNDNRCGRSTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O/c1-3-5-8-21-11-13(10-20-21)14-9-12(4-2)6-7-15(14)22-16(17,18)19/h2,6-7,9-11H,3,5,8H2,1H3.
What are the key properties of 1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole?
1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole has a molecular weight of 308.30 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole is sourced from PubChem (CID 172906887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).