ethyl 4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

C21H22N2O4 — CID 4553503

IUPACethyl 4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(C(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C21H22N2O4/c1-4-27-21(25)19-17(14-9-11-16(26-3)12-10-14)18(22-23-19)20(24)15-7-5-13(2)6-8-15/h5-12,17-18,22H,4H2,1-3H3
InChIKeyDFCFCMASTSXSLK-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.86
Rot. Bonds6

About ethyl 4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

ethyl 4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 4553503) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID4553503
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl 4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(C(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C21H22N2O4/c1-4-27-21(25)19-17(14-9-11-16(26-3)12-10-14)18(22-23-19)20(24)15-7-5-13(2)6-8-15/h5-12,17-18,22H,4H2,1-3H3
InChIKeyDFCFCMASTSXSLK-UHFFFAOYSA-N
XLogP2.86
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 4553503) is ethyl 4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is CCOC(=O)C1=NNC(C(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is DFCFCMASTSXSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-4-27-21(25)19-17(14-9-11-16(26-3)12-10-14)18(22-23-19)20(24)15-7-5-13(2)6-8-15/h5-12,17-18,22H,4H2,1-3H3.
What are the key properties of ethyl 4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
ethyl 4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 4553503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).