(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one

C21H27N3O — CID 134028246

IUPAC(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
SMILESCCC1CCCCN1C(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C21H27N3O/c1-4-18-10-8-9-15-23(18)21(25)14-13-20-16(2)22-24(17(20)3)19-11-6-5-7-12-19/h5-7,11-14,18H,4,8-10,15H2,1-3H3/b14-13+
InChIKeyRPOMPHDJZHNKOF-BUHFOSPRSA-N
MW337.47 g/mol
LogP4.29
Rot. Bonds4

About (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 134028246) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
PubChem CID134028246
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
SMILESCCC1CCCCN1C(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C21H27N3O/c1-4-18-10-8-9-15-23(18)21(25)14-13-20-16(2)22-24(17(20)3)19-11-6-5-7-12-19/h5-7,11-14,18H,4,8-10,15H2,1-3H3/b14-13+
InChIKeyRPOMPHDJZHNKOF-BUHFOSPRSA-N
XLogP4.29
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9489460
1-(2-ethylpiperidin-1-yl)-3-(4-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one
CID 54044169
(3S)-1-[(Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 97456193
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557219
1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 71939418
3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
CID 75981659
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913354
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2667600
N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 33309323
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56547493
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111464339

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one (CID 134028246) is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one is CCC1CCCCN1C(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is RPOMPHDJZHNKOF-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H27N3O/c1-4-18-10-8-9-15-23(18)21(25)14-13-20-16(2)22-24(17(20)3)19-11-6-5-7-12-19/h5-7,11-14,18H,4,8-10,15H2,1-3H3/b14-13+.
What are the key properties of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 337.47 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 134028246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).