(E)-3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one

C12H8Cl2N2O — CID 5375687

IUPAC(E)-3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)cccc1Cl)n1cccn1
InChIInChI=1S/C12H8Cl2N2O/c13-10-3-1-4-11(14)9(10)5-6-12(17)16-8-2-7-15-16/h1-8H/b6-5+
InChIKeyKDLGHVSTWMULOV-AATRIKPKSA-N
MW267.12 g/mol
LogP3.54
Rot. Bonds2

About (E)-3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one

(E)-3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one (PubChem CID 5375687) has the molecular formula C12H8Cl2N2O and a molecular weight of 267.12 g/mol. Its IUPAC name is (E)-3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one
PubChem CID5375687
Molecular FormulaC12H8Cl2N2O
Molecular Weight267.12 g/mol
Exact Mass266.00
IUPAC Name(E)-3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)cccc1Cl)n1cccn1
InChIInChI=1S/C12H8Cl2N2O/c13-10-3-1-4-11(14)9(10)5-6-12(17)16-8-2-7-15-16/h1-8H/b6-5+
InChIKeyKDLGHVSTWMULOV-AATRIKPKSA-N
XLogP3.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 53.54
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

4-chloro-1-(2-chlorobenzoyl)-1H-pyrazole
CID 674633
1-[3-(3,4-dichlorophenyl)acryloyl]-1H-pyrazole
CID 5736957
1-[3-(2,4-dichlorophenyl)acryloyl]-1H-pyrazole
CID 5736966
3-(4-chlorophenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acrylamide
CID 1224643
(2-Chloro-4,5-difluorophenyl)-pyrazol-1-ylmethanone
CID 747176
1-(2-chlorobenzoyl)-1H-pyrazole
CID 674637
US10617680, Example 19
CID 135355128
2-Chloro-5-fluorophenyl pyrazolyl ketone
CID 674636
(2,5-Dichlorophenyl)-pyrazol-1-ylmethanone
CID 897253
(4-Chlorophenyl)-pyrazol-1-ylmethanone
CID 4289053
1-cinnamoyl-1H-pyrazole
CID 6063176
(3-chlorophenyl)(1H-pyrazol-1-yl)methanone
CID 4992436

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one (CID 5375687) is (E)-3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one is O=C(/C=C/c1c(Cl)cccc1Cl)n1cccn1.
What is the InChIKey of (E)-3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one?
The InChIKey is KDLGHVSTWMULOV-AATRIKPKSA-N. The full InChI is InChI=1S/C12H8Cl2N2O/c13-10-3-1-4-11(14)9(10)5-6-12(17)16-8-2-7-15-16/h1-8H/b6-5+.
What are the key properties of (E)-3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one?
(E)-3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one has a molecular weight of 267.12 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one is sourced from PubChem (CID 5375687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).