methyl 5-(4-chloro-3-methylphenyl)-1-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylate

C21H21ClN2O2 — CID 140991418

IUPACmethyl 5-(4-chloro-3-methylphenyl)-1-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Cl)c(C)c2)n(C(C)c2ccc(C)cc2)n1
InChIInChI=1S/C21H21ClN2O2/c1-13-5-7-16(8-6-13)15(3)24-20(12-19(23-24)21(25)26-4)17-9-10-18(22)14(2)11-17/h5-12,15H,1-4H3
InChIKeyDWDPHZZRGRZLMK-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.22
Rot. Bonds4

About methyl 5-(4-chloro-3-methylphenyl)-1-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylate

methyl 5-(4-chloro-3-methylphenyl)-1-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylate (PubChem CID 140991418) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is methyl 5-(4-chloro-3-methylphenyl)-1-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chloro-3-methylphenyl)-1-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylate
PubChem CID140991418
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Namemethyl 5-(4-chloro-3-methylphenyl)-1-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Cl)c(C)c2)n(C(C)c2ccc(C)cc2)n1
InChIInChI=1S/C21H21ClN2O2/c1-13-5-7-16(8-6-13)15(3)24-20(12-19(23-24)21(25)26-4)17-9-10-18(22)14(2)11-17/h5-12,15H,1-4H3
InChIKeyDWDPHZZRGRZLMK-UHFFFAOYSA-N
XLogP5.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chloro-3-methylphenyl)-1-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(4-chloro-3-methylphenyl)-1-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylate (CID 140991418) is methyl 5-(4-chloro-3-methylphenyl)-1-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-chloro-3-methylphenyl)-1-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-chloro-3-methylphenyl)-1-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylate is COC(=O)c1cc(-c2ccc(Cl)c(C)c2)n(C(C)c2ccc(C)cc2)n1.
What is the InChIKey of methyl 5-(4-chloro-3-methylphenyl)-1-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylate?
The InChIKey is DWDPHZZRGRZLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-13-5-7-16(8-6-13)15(3)24-20(12-19(23-24)21(25)26-4)17-9-10-18(22)14(2)11-17/h5-12,15H,1-4H3.
What are the key properties of methyl 5-(4-chloro-3-methylphenyl)-1-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylate?
methyl 5-(4-chloro-3-methylphenyl)-1-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylate has a molecular weight of 368.86 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chloro-3-methylphenyl)-1-[1-(4-methylphenyl)ethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 140991418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).