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

C30H36N4O4 — CID 144684664

IUPACethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(C(C)c2ccccc2)n1.CCOC(=O)c1cc(C)n(Cc2ccc(C)cc2)n1
InChIInChI=1S/2C15H18N2O2/c1-4-19-15(18)14-9-12(3)17(16-14)10-13-7-5-11(2)6-8-13;1-4-19-15(18)14-10-11(2)17(16-14)12(3)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3;5-10,12H,4H2,1-3H3
InChIKeySQAMRQNEHCNABC-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.70
Rot. Bonds8

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

ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate (PubChem CID 144684664) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate
PubChem CID144684664
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Nameethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(C(C)c2ccccc2)n1.CCOC(=O)c1cc(C)n(Cc2ccc(C)cc2)n1
InChIInChI=1S/2C15H18N2O2/c1-4-19-15(18)14-9-12(3)17(16-14)10-13-7-5-11(2)6-8-13;1-4-19-15(18)14-10-11(2)17(16-14)12(3)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3;5-10,12H,4H2,1-3H3
InChIKeySQAMRQNEHCNABC-UHFFFAOYSA-N
XLogP5.70
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate (CID 144684664) is ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(C(C)c2ccccc2)n1.CCOC(=O)c1cc(C)n(Cc2ccc(C)cc2)n1.
What is the InChIKey of ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate?
The InChIKey is SQAMRQNEHCNABC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H18N2O2/c1-4-19-15(18)14-9-12(3)17(16-14)10-13-7-5-11(2)6-8-13;1-4-19-15(18)14-10-11(2)17(16-14)12(3)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3;5-10,12H,4H2,1-3H3.
What are the key properties of ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate?
ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 144684664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).