ethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate

C20H22N4O2 — CID 177489369

IUPACethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)C1NN=C(/C(=N/N)c2ccccc2)C1c1cccc(C)c1
InChIInChI=1S/C20H22N4O2/c1-3-26-20(25)19-16(15-11-7-8-13(2)12-15)18(23-24-19)17(22-21)14-9-5-4-6-10-14/h4-12,16,19,24H,3,21H2,1-2H3/b22-17+
InChIKeyQLFADUITKDAJLV-OQKWZONESA-N
MW350.42 g/mol
LogP2.33
Rot. Bonds5

About ethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate

ethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate (PubChem CID 177489369) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate
PubChem CID177489369
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Nameethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)C1NN=C(/C(=N/N)c2ccccc2)C1c1cccc(C)c1
InChIInChI=1S/C20H22N4O2/c1-3-26-20(25)19-16(15-11-7-8-13(2)12-15)18(23-24-19)17(22-21)14-9-5-4-6-10-14/h4-12,16,19,24H,3,21H2,1-2H3/b22-17+
InChIKeyQLFADUITKDAJLV-OQKWZONESA-N
XLogP2.33
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 139229105
ethyl 3-(3-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 139229109
ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 685550
5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 827561
ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 1037431
ethyl (4R,5S)-5-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7316701
ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7431288
ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1349455
ethyl (4R,5R)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1349454
ethyl (4R,5S)-5-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1312135
ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate
CID 67205661
3-(1-ethoxyethenyl)-4-methyl-5-phenyl-4,5-dihydro-1H-pyrazole
CID 142218711

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate (CID 177489369) is ethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate is CCOC(=O)C1NN=C(/C(=N/N)c2ccccc2)C1c1cccc(C)c1.
What is the InChIKey of ethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate?
The InChIKey is QLFADUITKDAJLV-OQKWZONESA-N. The full InChI is InChI=1S/C20H22N4O2/c1-3-26-20(25)19-16(15-11-7-8-13(2)12-15)18(23-24-19)17(22-21)14-9-5-4-6-10-14/h4-12,16,19,24H,3,21H2,1-2H3/b22-17+.
What are the key properties of ethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate?
ethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 177489369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).