(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)prop-2-en-1-one

C16H18ClN3O — CID 6517721

IUPAC(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)prop-2-en-1-one
SMILESCc1cc(C)n(/C(=C\N(C)C)C(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H18ClN3O/c1-11-9-12(2)20(18-11)15(10-19(3)4)16(21)13-5-7-14(17)8-6-13/h5-10H,1-4H3/b15-10-
InChIKeyWUHVDJYRZXPEML-GDNBJRDFSA-N
MW303.79 g/mol
LogP3.40
Rot. Bonds4

About (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)prop-2-en-1-one

(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)prop-2-en-1-one (PubChem CID 6517721) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)prop-2-en-1-one
PubChem CID6517721
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)prop-2-en-1-one
SMILESCc1cc(C)n(/C(=C\N(C)C)C(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H18ClN3O/c1-11-9-12(2)20(18-11)15(10-19(3)4)16(21)13-5-7-14(17)8-6-13/h5-10H,1-4H3/b15-10-
InChIKeyWUHVDJYRZXPEML-GDNBJRDFSA-N
XLogP3.40
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)prop-2-en-1-one (CID 6517721) is (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)prop-2-en-1-one is Cc1cc(C)n(/C(=C\N(C)C)C(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)prop-2-en-1-one?
The InChIKey is WUHVDJYRZXPEML-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-11-9-12(2)20(18-11)15(10-19(3)4)16(21)13-5-7-14(17)8-6-13/h5-10H,1-4H3/b15-10-.
What are the key properties of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)prop-2-en-1-one?
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)prop-2-en-1-one has a molecular weight of 303.79 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 6517721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).