methyl 4-[(E)-3-oxo-3-[(1-phenylpyrazol-3-yl)amino]prop-1-enyl]benzoate

C20H17N3O3 — CID 55536417

IUPACmethyl 4-[(E)-3-oxo-3-[(1-phenylpyrazol-3-yl)amino]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2ccn(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H17N3O3/c1-26-20(25)16-10-7-15(8-11-16)9-12-19(24)21-18-13-14-23(22-18)17-5-3-2-4-6-17/h2-14H,1H3,(H,21,22,24)/b12-9+
InChIKeyRSRSOPQLMDNBFM-FMIVXFBMSA-N
MW347.37 g/mol
LogP3.31
Rot. Bonds5

About methyl 4-[(E)-3-oxo-3-[(1-phenylpyrazol-3-yl)amino]prop-1-enyl]benzoate

methyl 4-[(E)-3-oxo-3-[(1-phenylpyrazol-3-yl)amino]prop-1-enyl]benzoate (PubChem CID 55536417) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 4-[(E)-3-oxo-3-[(1-phenylpyrazol-3-yl)amino]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-oxo-3-[(1-phenylpyrazol-3-yl)amino]prop-1-enyl]benzoate
PubChem CID55536417
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Namemethyl 4-[(E)-3-oxo-3-[(1-phenylpyrazol-3-yl)amino]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2ccn(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H17N3O3/c1-26-20(25)16-10-7-15(8-11-16)9-12-19(24)21-18-13-14-23(22-18)17-5-3-2-4-6-17/h2-14H,1H3,(H,21,22,24)/b12-9+
InChIKeyRSRSOPQLMDNBFM-FMIVXFBMSA-N
XLogP3.31
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzoate
CID 8810757
methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
CID 26592488
methyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate
CID 3418889
methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate
CID 52753953
CID 154652808
CID 154652808
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate
CID 3313273
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 78687366
tert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate
CID 55547621
phenyl N-(1-phenylpyrazol-3-yl)carbamate
CID 110472459
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-oxo-3-[(1-phenylpyrazol-3-yl)amino]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-oxo-3-[(1-phenylpyrazol-3-yl)amino]prop-1-enyl]benzoate (CID 55536417) is methyl 4-[(E)-3-oxo-3-[(1-phenylpyrazol-3-yl)amino]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-oxo-3-[(1-phenylpyrazol-3-yl)amino]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-oxo-3-[(1-phenylpyrazol-3-yl)amino]prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2ccn(-c3ccccc3)n2)cc1.
What is the InChIKey of methyl 4-[(E)-3-oxo-3-[(1-phenylpyrazol-3-yl)amino]prop-1-enyl]benzoate?
The InChIKey is RSRSOPQLMDNBFM-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-26-20(25)16-10-7-15(8-11-16)9-12-19(24)21-18-13-14-23(22-18)17-5-3-2-4-6-17/h2-14H,1H3,(H,21,22,24)/b12-9+.
What are the key properties of methyl 4-[(E)-3-oxo-3-[(1-phenylpyrazol-3-yl)amino]prop-1-enyl]benzoate?
methyl 4-[(E)-3-oxo-3-[(1-phenylpyrazol-3-yl)amino]prop-1-enyl]benzoate has a molecular weight of 347.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-oxo-3-[(1-phenylpyrazol-3-yl)amino]prop-1-enyl]benzoate is sourced from PubChem (CID 55536417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).