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

C13H10Cl2N2O — CID 17022978

IUPAC(E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCn1cc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C13H10Cl2N2O/c1-17-8-9(7-16-17)2-5-13(18)10-3-4-11(14)12(15)6-10/h2-8H,1H3/b5-2+
InChIKeyMLOQFYINEKKIJV-GORDUTHDSA-N
MW281.14 g/mol
LogP3.62
Rot. Bonds3

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

(E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 17022978) has the molecular formula C13H10Cl2N2O and a molecular weight of 281.14 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID17022978
Molecular FormulaC13H10Cl2N2O
Molecular Weight281.14 g/mol
Exact Mass280.02
IUPAC Name(E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCn1cc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C13H10Cl2N2O/c1-17-8-9(7-16-17)2-5-13(18)10-3-4-11(14)12(15)6-10/h2-8H,1H3/b5-2+
InChIKeyMLOQFYINEKKIJV-GORDUTHDSA-N
XLogP3.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775934
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775869
(E)-3-(1-methylpyrazol-4-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559185
(E)-1-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 6221662
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
3-[4-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 51101335
(E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 47079831
1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one
CID 123362586
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170119
(E)-N-(5-chloro-2-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 47110059

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 17022978) is (E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is Cn1cc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cn1.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is MLOQFYINEKKIJV-GORDUTHDSA-N. The full InChI is InChI=1S/C13H10Cl2N2O/c1-17-8-9(7-16-17)2-5-13(18)10-3-4-11(14)12(15)6-10/h2-8H,1H3/b5-2+.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 281.14 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 17022978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).