(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one

C15H14Cl2N2O2 — CID 19567282

IUPAC(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2nn(C)cc2Cl)cc1CCl
InChIInChI=1S/C15H14Cl2N2O2/c1-19-9-12(17)15(18-19)13(20)5-3-10-4-6-14(21-2)11(7-10)8-16/h3-7,9H,8H2,1-2H3/b5-3+
InChIKeyNAZMZKLAEJZXLS-HWKANZROSA-N
MW325.20 g/mol
LogP3.72
Rot. Bonds5

About (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one

(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19567282) has the molecular formula C15H14Cl2N2O2 and a molecular weight of 325.20 g/mol. Its IUPAC name is (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19567282
Molecular FormulaC15H14Cl2N2O2
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC Name(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2nn(C)cc2Cl)cc1CCl
InChIInChI=1S/C15H14Cl2N2O2/c1-19-9-12(17)15(18-19)13(20)5-3-10-4-6-14(21-2)11(7-10)8-16/h3-7,9H,8H2,1-2H3/b5-3+
InChIKeyNAZMZKLAEJZXLS-HWKANZROSA-N
XLogP3.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4776829
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19567406
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one
CID 19567364
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 6211569
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19567262
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19567244
(E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544270
1-(4-chloro-1-methylpyrazol-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4862993
(E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19567411
(E)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544336
(E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543630
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566729

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one (CID 19567282) is (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2nn(C)cc2Cl)cc1CCl.
What is the InChIKey of (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is NAZMZKLAEJZXLS-HWKANZROSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2/c1-19-9-12(17)15(18-19)13(20)5-3-10-4-6-14(21-2)11(7-10)8-16/h3-7,9H,8H2,1-2H3/b5-3+.
What are the key properties of (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 325.20 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19567282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).