methyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate

C25H18Cl4N2O2 — CID 17025667

IUPACmethyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)c(C)c2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H18Cl4N2O2/c1-14-23(17-7-9-19(26)21(28)11-17)30-31(24(14)18-8-10-20(27)22(29)12-18)13-15-3-5-16(6-4-15)25(32)33-2/h3-12H,13H2,1-2H3
InChIKeyHMOBDBRTDHEFBI-UHFFFAOYSA-N
MW520.24 g/mol
LogP7.97
Rot. Bonds5

About methyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate

methyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate (PubChem CID 17025667) has the molecular formula C25H18Cl4N2O2 and a molecular weight of 520.24 g/mol. Its IUPAC name is methyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate
PubChem CID17025667
Molecular FormulaC25H18Cl4N2O2
Molecular Weight520.24 g/mol
Exact Mass518.01
IUPAC Namemethyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)c(C)c2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H18Cl4N2O2/c1-14-23(17-7-9-19(26)21(28)11-17)30-31(24(14)18-8-10-20(27)22(29)12-18)13-15-3-5-16(6-4-15)25(32)33-2/h3-12H,13H2,1-2H3
InChIKeyHMOBDBRTDHEFBI-UHFFFAOYSA-N
XLogP7.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.24
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate
CID 17025303
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057
1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole
CID 19587205
ethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 67565629
5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carbonyl chloride
CID 54524377
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
methyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
CID 126050772
methyl 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoate
CID 58127683
methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate
CID 10409472
4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrazole
CID 19586978
methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
CID 61224361
methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 46514721

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate (CID 17025667) is methyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)c(C)c2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate?
The InChIKey is HMOBDBRTDHEFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl4N2O2/c1-14-23(17-7-9-19(26)21(28)11-17)30-31(24(14)18-8-10-20(27)22(29)12-18)13-15-3-5-16(6-4-15)25(32)33-2/h3-12H,13H2,1-2H3.
What are the key properties of methyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate?
methyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate has a molecular weight of 520.24 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 17025667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).