(2-chlorophenyl)-[5-(dimethylamino)-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone

C19H15Cl4N3O2 — CID 12050310

IUPAC(2-chlorophenyl)-[5-(dimethylamino)-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone
SMILESCOc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N(C)C)c1C(=O)c1ccccc1Cl
InChIInChI=1S/C19H15Cl4N3O2/c1-25(2)19-15(17(27)11-6-4-5-7-12(11)21)18(28-3)24-26(19)16-13(22)8-10(20)9-14(16)23/h4-9H,1-3H3
InChIKeySMGVYPHNRMXPGF-UHFFFAOYSA-N
MW459.16 g/mol
LogP5.79
Rot. Bonds5

About (2-chlorophenyl)-[5-(dimethylamino)-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone

(2-chlorophenyl)-[5-(dimethylamino)-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone (PubChem CID 12050310) has the molecular formula C19H15Cl4N3O2 and a molecular weight of 459.16 g/mol. Its IUPAC name is (2-chlorophenyl)-[5-(dimethylamino)-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[5-(dimethylamino)-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone
PubChem CID12050310
Molecular FormulaC19H15Cl4N3O2
Molecular Weight459.16 g/mol
Exact Mass456.99
IUPAC Name(2-chlorophenyl)-[5-(dimethylamino)-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone
SMILESCOc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N(C)C)c1C(=O)c1ccccc1Cl
InChIInChI=1S/C19H15Cl4N3O2/c1-25(2)19-15(17(27)11-6-4-5-7-12(11)21)18(28-3)24-26(19)16-13(22)8-10(20)9-14(16)23/h4-9H,1-3H3
InChIKeySMGVYPHNRMXPGF-UHFFFAOYSA-N
XLogP5.79
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.16
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[5-(dimethylamino)-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[5-(dimethylamino)-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone (CID 12050310) is (2-chlorophenyl)-[5-(dimethylamino)-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[5-(dimethylamino)-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[5-(dimethylamino)-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone is COc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N(C)C)c1C(=O)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-[5-(dimethylamino)-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone?
The InChIKey is SMGVYPHNRMXPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl4N3O2/c1-25(2)19-15(17(27)11-6-4-5-7-12(11)21)18(28-3)24-26(19)16-13(22)8-10(20)9-14(16)23/h4-9H,1-3H3.
What are the key properties of (2-chlorophenyl)-[5-(dimethylamino)-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone?
(2-chlorophenyl)-[5-(dimethylamino)-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone has a molecular weight of 459.16 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[5-(dimethylamino)-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 12050310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).