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

C15H14Cl2N2O — CID 60602904

IUPAC(E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCC(C)n1cc(C(=O)/C=C/c2cccc(Cl)c2Cl)cn1
InChIInChI=1S/C15H14Cl2N2O/c1-10(2)19-9-12(8-18-19)14(20)7-6-11-4-3-5-13(16)15(11)17/h3-10H,1-2H3/b7-6+
InChIKeyJGVMATBPMRHYHZ-VOTSOKGWSA-N
MW309.20 g/mol
LogP4.67
Rot. Bonds4

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

(E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 60602904) has the molecular formula C15H14Cl2N2O and a molecular weight of 309.20 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID60602904
Molecular FormulaC15H14Cl2N2O
Molecular Weight309.20 g/mol
Exact Mass308.05
IUPAC Name(E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCC(C)n1cc(C(=O)/C=C/c2cccc(Cl)c2Cl)cn1
InChIInChI=1S/C15H14Cl2N2O/c1-10(2)19-9-12(8-18-19)14(20)7-6-11-4-3-5-13(16)15(11)17/h3-10H,1-2H3/b7-6+
InChIKeyJGVMATBPMRHYHZ-VOTSOKGWSA-N
XLogP4.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 54.67
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

3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877915
2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide
CID 76877942
3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877974
(E)-3-(4-bromophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60603195
3-(4-ethylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76878040
(E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 60602902
3-(2,3-dichlorophenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 3472097
(E)-3-(4-piperidin-1-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602901
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602877
3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 75941482
(E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 7947478
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76878069

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (CID 60602904) is (E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is CC(C)n1cc(C(=O)/C=C/c2cccc(Cl)c2Cl)cn1.
What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is JGVMATBPMRHYHZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H14Cl2N2O/c1-10(2)19-9-12(8-18-19)14(20)7-6-11-4-3-5-13(16)15(11)17/h3-10H,1-2H3/b7-6+.
What are the key properties of (E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 309.20 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 60602904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).