(E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide

C19H30N4O2 — CID 97241045

IUPAC(E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide
SMILESCCn1nccc1/C=C/C(=O)N[C@@H]1CCN(C[C@@H]2CCCO2)C[C@@H]1C
InChIInChI=1S/C19H30N4O2/c1-3-23-16(8-10-20-23)6-7-19(24)21-18-9-11-22(13-15(18)2)14-17-5-4-12-25-17/h6-8,10,15,17-18H,3-5,9,11-14H2,1-2H3,(H,21,24)/b7-6+/t15-,17-,18+/m0/s1
InChIKeyDJFCRFFWDDSKIX-WXQDYTQUSA-N
MW346.48 g/mol
LogP1.92
Rot. Bonds6

About (E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide

(E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide (PubChem CID 97241045) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide
PubChem CID97241045
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name(E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide
SMILESCCn1nccc1/C=C/C(=O)N[C@@H]1CCN(C[C@@H]2CCCO2)C[C@@H]1C
InChIInChI=1S/C19H30N4O2/c1-3-23-16(8-10-20-23)6-7-19(24)21-18-9-11-22(13-15(18)2)14-17-5-4-12-25-17/h6-8,10,15,17-18H,3-5,9,11-14H2,1-2H3,(H,21,24)/b7-6+/t15-,17-,18+/m0/s1
InChIKeyDJFCRFFWDDSKIX-WXQDYTQUSA-N
XLogP1.92
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide with MolForge

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Related Compounds

1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea
CID 124840714
(3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 98848765
3-methyl-1-(oxolan-2-ylmethyl)-N-(3-pyrrolidin-1-ylphenyl)piperidin-4-amine
CID 86783017
N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1H-indazol-5-amine
CID 99781350
1-ethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]pyrazole-3-carboxamide
CID 125172263
N,N-dimethyl-2-(oxolan-2-ylmethyl)pyrazol-3-amine
CID 142163207
N-ethyl-1-(2-ethylpyrazol-3-yl)-2-(oxolan-2-yl)ethanamine
CID 63975733
3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid
CID 117004318
4-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]carbamoyl]benzoic acid
CID 146134662
N-[1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylpropanamide
CID 125176299
(3aR,7aS)-5-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 98819570
3,5-dichloro-4-methyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]benzamide
CID 72896765

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide (CID 97241045) is (E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide is CCn1nccc1/C=C/C(=O)N[C@@H]1CCN(C[C@@H]2CCCO2)C[C@@H]1C.
What is the InChIKey of (E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide?
The InChIKey is DJFCRFFWDDSKIX-WXQDYTQUSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-3-23-16(8-10-20-23)6-7-19(24)21-18-9-11-22(13-15(18)2)14-17-5-4-12-25-17/h6-8,10,15,17-18H,3-5,9,11-14H2,1-2H3,(H,21,24)/b7-6+/t15-,17-,18+/m0/s1.
What are the key properties of (E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide?
(E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 346.48 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 97241045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).