[2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C28H31N3O3 — CID 5085463

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)OCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C28H31N3O3/c1-21-13-15-22(16-14-21)28-23(19-31(30-28)25-11-7-4-8-12-25)17-18-27(33)34-20-26(32)29-24-9-5-2-3-6-10-24/h4,7-8,11-19,24H,2-3,5-6,9-10,20H2,1H3,(H,29,32)
InChIKeyLAMFKVLKKXHUSM-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.24
Rot. Bonds7

About [2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 5085463) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID5085463
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)OCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C28H31N3O3/c1-21-13-15-22(16-14-21)28-23(19-31(30-28)25-11-7-4-8-12-25)17-18-27(33)34-20-26(32)29-24-9-5-2-3-6-10-24/h4,7-8,11-19,24H,2-3,5-6,9-10,20H2,1H3,(H,29,32)
InChIKeyLAMFKVLKKXHUSM-UHFFFAOYSA-N
XLogP5.24
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.24
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

[2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4070116
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3371751
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16596666
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16596665
phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913354
2-oxopropyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4271083
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4842003
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2486559
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4304766
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 5085463) is [2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is Cc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)OCC(=O)NC2CCCCCC2)cc1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is LAMFKVLKKXHUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-21-13-15-22(16-14-21)28-23(19-31(30-28)25-11-7-4-8-12-25)17-18-27(33)34-20-26(32)29-24-9-5-2-3-6-10-24/h4,7-8,11-19,24H,2-3,5-6,9-10,20H2,1H3,(H,29,32).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 457.57 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 5085463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).