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

C15H18N2O2 — CID 58538734

IUPACethyl 1-methyl-5-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(C)cc2)n(C)n1
InChIInChI=1S/C15H18N2O2/c1-4-19-15(18)14-10-13(17(3)16-14)9-12-7-5-11(2)6-8-12/h5-8,10H,4,9H2,1-3H3
InChIKeyNCECOKXJBMEAHB-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.50
Rot. Bonds4

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

ethyl 1-methyl-5-[(4-methylphenyl)methyl]pyrazole-3-carboxylate (PubChem CID 58538734) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 1-methyl-5-[(4-methylphenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
PubChem CID58538734
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Nameethyl 1-methyl-5-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(C)cc2)n(C)n1
InChIInChI=1S/C15H18N2O2/c1-4-19-15(18)14-10-13(17(3)16-14)9-12-7-5-11(2)6-8-12/h5-8,10H,4,9H2,1-3H3
InChIKeyNCECOKXJBMEAHB-UHFFFAOYSA-N
XLogP2.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[(4-methylphenyl)methyl]pyrazole-3-carboxylate (CID 58538734) is ethyl 1-methyl-5-[(4-methylphenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[(4-methylphenyl)methyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(Cc2ccc(C)cc2)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is NCECOKXJBMEAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-4-19-15(18)14-10-13(17(3)16-14)9-12-7-5-11(2)6-8-12/h5-8,10H,4,9H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-[(4-methylphenyl)methyl]pyrazole-3-carboxylate?
ethyl 1-methyl-5-[(4-methylphenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[(4-methylphenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 58538734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).