[2-[4-(1,1-difluorobut-3-enyl)pyrazol-1-yl]-3-methoxyphenyl] acetate

C16H16F2N2O3 — CID 162616012

IUPAC[2-[4-(1,1-difluorobut-3-enyl)pyrazol-1-yl]-3-methoxyphenyl] acetate
SMILESC=CCC(F)(F)c1cnn(-c2c(OC)cccc2OC(C)=O)c1
InChIInChI=1S/C16H16F2N2O3/c1-4-8-16(17,18)12-9-19-20(10-12)15-13(22-3)6-5-7-14(15)23-11(2)21/h4-7,9-10H,1,8H2,2-3H3
InChIKeyKUQMPPWSYYEEJN-UHFFFAOYSA-N
MW322.31 g/mol
LogP3.47
Rot. Bonds6

About [2-[4-(1,1-difluorobut-3-enyl)pyrazol-1-yl]-3-methoxyphenyl] acetate

[2-[4-(1,1-difluorobut-3-enyl)pyrazol-1-yl]-3-methoxyphenyl] acetate (PubChem CID 162616012) has the molecular formula C16H16F2N2O3 and a molecular weight of 322.31 g/mol. Its IUPAC name is [2-[4-(1,1-difluorobut-3-enyl)pyrazol-1-yl]-3-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[4-(1,1-difluorobut-3-enyl)pyrazol-1-yl]-3-methoxyphenyl] acetate
PubChem CID162616012
Molecular FormulaC16H16F2N2O3
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name[2-[4-(1,1-difluorobut-3-enyl)pyrazol-1-yl]-3-methoxyphenyl] acetate
SMILESC=CCC(F)(F)c1cnn(-c2c(OC)cccc2OC(C)=O)c1
InChIInChI=1S/C16H16F2N2O3/c1-4-8-16(17,18)12-9-19-20(10-12)15-13(22-3)6-5-7-14(15)23-11(2)21/h4-7,9-10H,1,8H2,2-3H3
InChIKeyKUQMPPWSYYEEJN-UHFFFAOYSA-N
XLogP3.47
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-6-[4-(trifluoromethyl)pyrazol-1-yl]aniline
CID 113392793
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
4-[(3S)-4-methoxy-3-prop-2-enylindol-3-yl]butan-2-one
CID 102186601
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
[3-hydroxy-2-(trifluoromethyl)phenyl] acetate
CID 164772519
acetyl 2,6-dimethoxybenzoate
CID 57154954
(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
[4-[2-(4-acetyloxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] acetate;ethane
CID 145491393
[1-(2-oxoethyl)indol-4-yl] acetate
CID 172720466
(2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
CID 135037831

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,1-difluorobut-3-enyl)pyrazol-1-yl]-3-methoxyphenyl] acetate?
The IUPAC name of [2-[4-(1,1-difluorobut-3-enyl)pyrazol-1-yl]-3-methoxyphenyl] acetate (CID 162616012) is [2-[4-(1,1-difluorobut-3-enyl)pyrazol-1-yl]-3-methoxyphenyl] acetate.
What is the SMILES notation for [2-[4-(1,1-difluorobut-3-enyl)pyrazol-1-yl]-3-methoxyphenyl] acetate?
The canonical SMILES for [2-[4-(1,1-difluorobut-3-enyl)pyrazol-1-yl]-3-methoxyphenyl] acetate is C=CCC(F)(F)c1cnn(-c2c(OC)cccc2OC(C)=O)c1.
What is the InChIKey of [2-[4-(1,1-difluorobut-3-enyl)pyrazol-1-yl]-3-methoxyphenyl] acetate?
The InChIKey is KUQMPPWSYYEEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O3/c1-4-8-16(17,18)12-9-19-20(10-12)15-13(22-3)6-5-7-14(15)23-11(2)21/h4-7,9-10H,1,8H2,2-3H3.
What are the key properties of [2-[4-(1,1-difluorobut-3-enyl)pyrazol-1-yl]-3-methoxyphenyl] acetate?
[2-[4-(1,1-difluorobut-3-enyl)pyrazol-1-yl]-3-methoxyphenyl] acetate has a molecular weight of 322.31 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1,1-difluorobut-3-enyl)pyrazol-1-yl]-3-methoxyphenyl] acetate is sourced from PubChem (CID 162616012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).