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

C21H22N2O2 — CID 91872786

IUPACethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(Cc2ccc(C)cc2)n1
InChIInChI=1S/C21H22N2O2/c1-4-25-21(24)19-13-20(18-11-7-16(3)8-12-18)23(22-19)14-17-9-5-15(2)6-10-17/h5-13H,4,14H2,1-3H3
InChIKeyROEPQONXFMTPIQ-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.39
Rot. Bonds5

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

ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate (PubChem CID 91872786) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
PubChem CID91872786
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Nameethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(Cc2ccc(C)cc2)n1
InChIInChI=1S/C21H22N2O2/c1-4-25-21(24)19-13-20(18-11-7-16(3)8-12-18)23(22-19)14-17-9-5-15(2)6-10-17/h5-13H,4,14H2,1-3H3
InChIKeyROEPQONXFMTPIQ-UHFFFAOYSA-N
XLogP4.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872783
ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759
ethyl 1-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 91872726
ethyl 5-[(4-methylbenzoyl)amino]-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 175125228
ethyl 1-phenacyl-5-phenylpyrazole-3-carboxylate
CID 50905140
ethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate
CID 162420898
ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 50905377
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 67452186
ethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 82589221
methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate
CID 54369353
ethyl 1-benzyl-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate
CID 141254425

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate (CID 91872786) is ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)n(Cc2ccc(C)cc2)n1.
What is the InChIKey of ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is ROEPQONXFMTPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-4-25-21(24)19-13-20(18-11-7-16(3)8-12-18)23(22-19)14-17-9-5-15(2)6-10-17/h5-13H,4,14H2,1-3H3.
What are the key properties of ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 91872786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).