(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-methylprop-2-enamide

C22H33N5O2 — CID 39966500

IUPAC(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-methylprop-2-enamide
SMILESCc1cc(/C=C/C(=O)N(C)CC(=O)NC(C)(C)C)c(C)n1-c1ccnn1C(C)C
InChIInChI=1S/C22H33N5O2/c1-15(2)27-20(11-12-23-27)26-16(3)13-18(17(26)4)9-10-21(29)25(8)14-19(28)24-22(5,6)7/h9-13,15H,14H2,1-8H3,(H,24,28)/b10-9+
InChIKeyATJLXTSRJBQSRX-MDZDMXLPSA-N
MW399.54 g/mol
LogP3.26
Rot. Bonds6

About (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-methylprop-2-enamide

(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-methylprop-2-enamide (PubChem CID 39966500) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-methylprop-2-enamide
PubChem CID39966500
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-methylprop-2-enamide
SMILESCc1cc(/C=C/C(=O)N(C)CC(=O)NC(C)(C)C)c(C)n1-c1ccnn1C(C)C
InChIInChI=1S/C22H33N5O2/c1-15(2)27-20(11-12-23-27)26-16(3)13-18(17(26)4)9-10-21(29)25(8)14-19(28)24-22(5,6)7/h9-13,15H,14H2,1-8H3,(H,24,28)/b10-9+
InChIKeyATJLXTSRJBQSRX-MDZDMXLPSA-N
XLogP3.26
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.26
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

[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 8994488
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-ethylprop-2-enamide
CID 154774772
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 8994501
(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
CID 24652561
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide
CID 55370957
N-cyclopropyl-N'-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]oxamide
CID 9352763
(E)-2-cyano-N-cyclopropyl-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide
CID 9187527
5-[2,5-dimethyl-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]pyrrol-1-yl]-1-propan-2-ylpyrazole
CID 9036331
1-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-3-prop-2-enylthiourea
CID 9145608
(5E)-5-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 94654953
N-[2-(tert-butylamino)-2-oxoethyl]-N-methylbut-2-enamide
CID 112725202
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857442

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-methylprop-2-enamide (CID 39966500) is (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-methylprop-2-enamide is Cc1cc(/C=C/C(=O)N(C)CC(=O)NC(C)(C)C)c(C)n1-c1ccnn1C(C)C.
What is the InChIKey of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-methylprop-2-enamide?
The InChIKey is ATJLXTSRJBQSRX-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-15(2)27-20(11-12-23-27)26-16(3)13-18(17(26)4)9-10-21(29)25(8)14-19(28)24-22(5,6)7/h9-13,15H,14H2,1-8H3,(H,24,28)/b10-9+.
What are the key properties of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-methylprop-2-enamide?
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-methylprop-2-enamide has a molecular weight of 399.54 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 39966500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).