5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carbonyl chloride

C20H18Cl2N2O — CID 54524377

IUPAC5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carbonyl chloride
SMILESCc1ccc(Cn2nc(C(=O)Cl)c(C)c2-c2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C20H18Cl2N2O/c1-12-4-6-15(7-5-12)11-24-19(14(3)18(23-24)20(22)25)16-8-9-17(21)13(2)10-16/h4-10H,11H2,1-3H3
InChIKeyYSBXXVKMKKLMSM-UHFFFAOYSA-N
MW373.28 g/mol
LogP5.56
Rot. Bonds4

About 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carbonyl chloride

5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carbonyl chloride (PubChem CID 54524377) has the molecular formula C20H18Cl2N2O and a molecular weight of 373.28 g/mol. Its IUPAC name is 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carbonyl chloride
PubChem CID54524377
Molecular FormulaC20H18Cl2N2O
Molecular Weight373.28 g/mol
Exact Mass372.08
IUPAC Name5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carbonyl chloride
SMILESCc1ccc(Cn2nc(C(=O)Cl)c(C)c2-c2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C20H18Cl2N2O/c1-12-4-6-15(7-5-12)11-24-19(14(3)18(23-24)20(22)25)16-8-9-17(21)13(2)10-16/h4-10H,11H2,1-3H3
InChIKeyYSBXXVKMKKLMSM-UHFFFAOYSA-N
XLogP5.56
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 ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carbonyl chloride?
The IUPAC name of 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carbonyl chloride (CID 54524377) is 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carbonyl chloride.
What is the SMILES notation for 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carbonyl chloride?
The canonical SMILES for 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carbonyl chloride is Cc1ccc(Cn2nc(C(=O)Cl)c(C)c2-c2ccc(Cl)c(C)c2)cc1.
What is the InChIKey of 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carbonyl chloride?
The InChIKey is YSBXXVKMKKLMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O/c1-12-4-6-15(7-5-12)11-24-19(14(3)18(23-24)20(22)25)16-8-9-17(21)13(2)10-16/h4-10H,11H2,1-3H3.
What are the key properties of 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carbonyl chloride?
5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carbonyl chloride has a molecular weight of 373.28 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carbonyl chloride is sourced from PubChem (CID 54524377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).