4-[2-[3-(cyclopropylmethoxy)phenyl]ethynyl]-1-(2-fluoroethyl)pyrazole;ethane

C19H23FN2O — CID 143389304

IUPAC4-[2-[3-(cyclopropylmethoxy)phenyl]ethynyl]-1-(2-fluoroethyl)pyrazole;ethane
SMILESCC.FCCn1cc(C#Cc2cccc(OCC3CC3)c2)cn1
InChIInChI=1S/C17H17FN2O.C2H6/c18-8-9-20-12-16(11-19-20)7-4-14-2-1-3-17(10-14)21-13-15-5-6-15;1-2/h1-3,10-12,15H,5-6,8-9,13H2;1-2H3
InChIKeyNVMSRMBMZNVSCJ-UHFFFAOYSA-N
MW314.40 g/mol
LogP4.07
Rot. Bonds5

About 4-[2-[3-(cyclopropylmethoxy)phenyl]ethynyl]-1-(2-fluoroethyl)pyrazole;ethane

4-[2-[3-(cyclopropylmethoxy)phenyl]ethynyl]-1-(2-fluoroethyl)pyrazole;ethane (PubChem CID 143389304) has the molecular formula C19H23FN2O and a molecular weight of 314.40 g/mol. Its IUPAC name is 4-[2-[3-(cyclopropylmethoxy)phenyl]ethynyl]-1-(2-fluoroethyl)pyrazole;ethane.

Molecular Properties

Compound Name4-[2-[3-(cyclopropylmethoxy)phenyl]ethynyl]-1-(2-fluoroethyl)pyrazole;ethane
PubChem CID143389304
Molecular FormulaC19H23FN2O
Molecular Weight314.40 g/mol
Exact Mass314.18
IUPAC Name4-[2-[3-(cyclopropylmethoxy)phenyl]ethynyl]-1-(2-fluoroethyl)pyrazole;ethane
SMILESCC.FCCn1cc(C#Cc2cccc(OCC3CC3)c2)cn1
InChIInChI=1S/C17H17FN2O.C2H6/c18-8-9-20-12-16(11-19-20)7-4-14-2-1-3-17(10-14)21-13-15-5-6-15;1-2/h1-3,10-12,15H,5-6,8-9,13H2;1-2H3
InChIKeyNVMSRMBMZNVSCJ-UHFFFAOYSA-N
XLogP4.07
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 54.07
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

3-[(1-methylpiperidin-4-yl)methoxy]benzonitrile
CID 68710696
1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene
CID 65458621
1-bromo-3-(cyclopropylmethoxy)benzene;ethane
CID 142361596
cyclopropylmethoxybenzene
CID 12712156
3-[2-(4-bromopyrazol-1-yl)ethoxy]benzonitrile
CID 54909741
1-[[2-chloro-4-(cyclopropylmethoxy)phenyl]methyl]-4-iodopyrazole
CID 118344311
4-(cyclopropylmethoxymethoxy)-1-methylpyrazole
CID 106931222
(2R)-2-[3-(cyclopropylmethoxy)phenyl]propan-1-amine
CID 143948375
3-[(1-methylpyrrolidin-2-yl)methoxy]-5-(2-phenylethynyl)pyridine
CID 18458929
2-chloro-4-(cyclopropylmethoxy)-1-fluorobenzene
CID 130693986
2-[4-[2-(cyclopropylmethoxy)-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethanamine
CID 171115544
(2R)-1-amino-2-[3-(cyclopropylmethoxy)phenyl]butan-2-ol
CID 143948432

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(cyclopropylmethoxy)phenyl]ethynyl]-1-(2-fluoroethyl)pyrazole;ethane?
The IUPAC name of 4-[2-[3-(cyclopropylmethoxy)phenyl]ethynyl]-1-(2-fluoroethyl)pyrazole;ethane (CID 143389304) is 4-[2-[3-(cyclopropylmethoxy)phenyl]ethynyl]-1-(2-fluoroethyl)pyrazole;ethane.
What is the SMILES notation for 4-[2-[3-(cyclopropylmethoxy)phenyl]ethynyl]-1-(2-fluoroethyl)pyrazole;ethane?
The canonical SMILES for 4-[2-[3-(cyclopropylmethoxy)phenyl]ethynyl]-1-(2-fluoroethyl)pyrazole;ethane is CC.FCCn1cc(C#Cc2cccc(OCC3CC3)c2)cn1.
What is the InChIKey of 4-[2-[3-(cyclopropylmethoxy)phenyl]ethynyl]-1-(2-fluoroethyl)pyrazole;ethane?
The InChIKey is NVMSRMBMZNVSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O.C2H6/c18-8-9-20-12-16(11-19-20)7-4-14-2-1-3-17(10-14)21-13-15-5-6-15;1-2/h1-3,10-12,15H,5-6,8-9,13H2;1-2H3.
What are the key properties of 4-[2-[3-(cyclopropylmethoxy)phenyl]ethynyl]-1-(2-fluoroethyl)pyrazole;ethane?
4-[2-[3-(cyclopropylmethoxy)phenyl]ethynyl]-1-(2-fluoroethyl)pyrazole;ethane has a molecular weight of 314.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(cyclopropylmethoxy)phenyl]ethynyl]-1-(2-fluoroethyl)pyrazole;ethane is sourced from PubChem (CID 143389304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).