(E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

C16H17FN2O2 — CID 60603130

IUPAC(E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cnn(C(C)C)c2)cc1F
InChIInChI=1S/C16H17FN2O2/c1-11(2)19-10-13(9-18-19)15(20)6-4-12-5-7-16(21-3)14(17)8-12/h4-11H,1-3H3/b6-4+
InChIKeyNJZNHBCIXSYFGJ-GQCTYLIASA-N
MW288.32 g/mol
LogP3.51
Rot. Bonds5

About (E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

(E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 60603130) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID60603130
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name(E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cnn(C(C)C)c2)cc1F
InChIInChI=1S/C16H17FN2O2/c1-11(2)19-10-13(9-18-19)15(20)6-4-12-5-7-16(21-3)14(17)8-12/h4-11H,1-3H3/b6-4+
InChIKeyNJZNHBCIXSYFGJ-GQCTYLIASA-N
XLogP3.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76878025
(E)-3-(4-bromophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60603195
(E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 60602902
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602877
3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877974
3-(4-ethylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76878040
3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 75941482
3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877999
3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877955
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-(4-piperidin-1-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602901
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 76862992

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (CID 60603130) is (E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cnn(C(C)C)c2)cc1F.
What is the InChIKey of (E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is NJZNHBCIXSYFGJ-GQCTYLIASA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-11(2)19-10-13(9-18-19)15(20)6-4-12-5-7-16(21-3)14(17)8-12/h4-11H,1-3H3/b6-4+.
What are the key properties of (E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 288.32 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 60603130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).