(2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone

C20H18Cl2N2O — CID 54418109

IUPAC(2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone
SMILESCc1ccc(Cc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C)cc1
InChIInChI=1S/C20H18Cl2N2O/c1-12-4-6-14(7-5-12)10-18-19(13(2)23-24(18)3)20(25)16-9-8-15(21)11-17(16)22/h4-9,11H,10H2,1-3H3
InChIKeyVYWJOGWISXNJFM-UHFFFAOYSA-N
MW373.28 g/mol
LogP5.17
Rot. Bonds4

About (2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone

(2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone (PubChem CID 54418109) has the molecular formula C20H18Cl2N2O and a molecular weight of 373.28 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone
PubChem CID54418109
Molecular FormulaC20H18Cl2N2O
Molecular Weight373.28 g/mol
Exact Mass372.08
IUPAC Name(2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone
SMILESCc1ccc(Cc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C)cc1
InChIInChI=1S/C20H18Cl2N2O/c1-12-4-6-14(7-5-12)10-18-19(13(2)23-24(18)3)20(25)16-9-8-15(21)11-17(16)22/h4-9,11H,10H2,1-3H3
InChIKeyVYWJOGWISXNJFM-UHFFFAOYSA-N
XLogP5.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.28
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone (CID 54418109) is (2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone is Cc1ccc(Cc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C)cc1.
What is the InChIKey of (2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone?
The InChIKey is VYWJOGWISXNJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O/c1-12-4-6-14(7-5-12)10-18-19(13(2)23-24(18)3)20(25)16-9-8-15(21)11-17(16)22/h4-9,11H,10H2,1-3H3.
What are the key properties of (2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone?
(2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone has a molecular weight of 373.28 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 54418109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).