(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one

C16H18N2O2 — CID 19560591

IUPAC(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCCn1ncc(/C=C/C(=O)c2cccc(OC)c2)c1C
InChIInChI=1S/C16H18N2O2/c1-4-18-12(2)14(11-17-18)8-9-16(19)13-6-5-7-15(10-13)20-3/h5-11H,4H2,1-3H3/b9-8+
InChIKeyFHLSDYGZSOUNLH-CMDGGOBGSA-N
MW270.33 g/mol
LogP3.12
Rot. Bonds5

About (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one

(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 19560591) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID19560591
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCCn1ncc(/C=C/C(=O)c2cccc(OC)c2)c1C
InChIInChI=1S/C16H18N2O2/c1-4-18-12(2)14(11-17-18)8-9-16(19)13-6-5-7-15(10-13)20-3/h5-11H,4H2,1-3H3/b9-8+
InChIKeyFHLSDYGZSOUNLH-CMDGGOBGSA-N
XLogP3.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.12
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

(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560733
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 17022390
3-(1,3-dimethylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 4773897
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19323314
N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-3-methoxybenzamide
CID 19467077
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
(E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 52643172
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561011
(E)-3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 7784056
(E)-1-(3-methoxyphenyl)-3-(2,3,5-trimethoxyphenyl)prop-2-en-1-one
CID 70016951
3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 78541367
N-(1,5-dimethylpyrazol-4-yl)-1-ethyl-4-[(3-methoxybenzoyl)amino]pyrazole-5-carboxamide
CID 19339079

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one (CID 19560591) is (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one is CCn1ncc(/C=C/C(=O)c2cccc(OC)c2)c1C.
What is the InChIKey of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is FHLSDYGZSOUNLH-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-4-18-12(2)14(11-17-18)8-9-16(19)13-6-5-7-15(10-13)20-3/h5-11H,4H2,1-3H3/b9-8+.
What are the key properties of (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one?
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 270.33 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19560591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).