(E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

C16H18N2O4 — CID 19565354

IUPAC(E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccn(C)n1
InChIInChI=1S/C16H18N2O4/c1-18-8-7-12(17-18)13(19)6-5-11-9-15(21-3)16(22-4)10-14(11)20-2/h5-10H,1-4H3/b6-5+
InChIKeyWKYKXONBUPQBHW-AATRIKPKSA-N
MW302.33 g/mol
LogP2.34
Rot. Bonds6

About (E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 19565354) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID19565354
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccn(C)n1
InChIInChI=1S/C16H18N2O4/c1-18-8-7-12(17-18)13(19)6-5-11-9-15(21-3)16(22-4)10-14(11)20-2/h5-10H,1-4H3/b6-5+
InChIKeyWKYKXONBUPQBHW-AATRIKPKSA-N
XLogP2.34
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1-methylpyrazol-4-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 19543246
(E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565405
(E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565418
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565313
(3,4-dimethoxyphenyl)-(1-methylpyrazol-3-yl)methanone
CID 65195639
3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 4863075
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
(E)-1-(1-methylpyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19565441
(E)-3-(3,4-dimethoxyphenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563331
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565337
(2-methoxy-5-methylphenyl)-(1-methylpyrazol-3-yl)methanone
CID 65195748
(E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one
CID 19565455

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 19565354) is (E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccn(C)n1.
What is the InChIKey of (E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is WKYKXONBUPQBHW-AATRIKPKSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-18-8-7-12(17-18)13(19)6-5-11-9-15(21-3)16(22-4)10-14(11)20-2/h5-10H,1-4H3/b6-5+.
What are the key properties of (E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 302.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19565354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).