5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide

C28H34N6O3 — CID 75204255

IUPAC5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2NCCN(C)C)C1
InChIInChI=1S/C28H34N6O3/c1-4-24(35)33-17-8-9-21(19-33)34-28(30-16-18-32(2)3)25(27(29)36)26(31-34)20-12-14-23(15-13-20)37-22-10-6-5-7-11-22/h4-7,10-15,21,30H,1,8-9,16-19H2,2-3H3,(H2,29,36)
InChIKeyCTNCBXMSQYYUKN-UHFFFAOYSA-N
MW502.62 g/mol
LogP3.76
Rot. Bonds10

About 5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide

5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide (PubChem CID 75204255) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
PubChem CID75204255
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2NCCN(C)C)C1
InChIInChI=1S/C28H34N6O3/c1-4-24(35)33-17-8-9-21(19-33)34-28(30-16-18-32(2)3)25(27(29)36)26(31-34)20-12-14-23(15-13-20)37-22-10-6-5-7-11-22/h4-7,10-15,21,30H,1,8-9,16-19H2,2-3H3,(H2,29,36)
InChIKeyCTNCBXMSQYYUKN-UHFFFAOYSA-N
XLogP3.76
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methoxyethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204140
5-(cyclopropylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204139
N'-methyl-5-(methylideneamino)-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboximidamide
CID 166933186
5-amino-N-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75202756
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
4-amino-6-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-d]pyridazin-7-one
CID 162661772
5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 161201505
tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90188886
(9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide
CID 144735873
4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 118649285
ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 158391372

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide (CID 75204255) is 5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2NCCN(C)C)C1.
What is the InChIKey of 5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The InChIKey is CTNCBXMSQYYUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-4-24(35)33-17-8-9-21(19-33)34-28(30-16-18-32(2)3)25(27(29)36)26(31-34)20-12-14-23(15-13-20)37-22-10-6-5-7-11-22/h4-7,10-15,21,30H,1,8-9,16-19H2,2-3H3,(H2,29,36).
What are the key properties of 5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 75204255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).