N-[(3R)-1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-3-yl]prop-2-enamide

C18H28N4O2 — CID 166424543

IUPACN-[(3R)-1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCCN(C(=O)c2cnn(CC(C)C)c2CC)C1
InChIInChI=1S/C18H28N4O2/c1-5-16-15(10-19-22(16)11-13(3)4)18(24)21-9-7-8-14(12-21)20-17(23)6-2/h6,10,13-14H,2,5,7-9,11-12H2,1,3-4H3,(H,20,23)/t14-/m1/s1
InChIKeyGOJZVQJOAMDRKU-CQSZACIVSA-N
MW332.45 g/mol
LogP2.01
Rot. Bonds6

About N-[(3R)-1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-3-yl]prop-2-enamide

N-[(3R)-1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-3-yl]prop-2-enamide (PubChem CID 166424543) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[(3R)-1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R)-1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-3-yl]prop-2-enamide
PubChem CID166424543
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC NameN-[(3R)-1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCCN(C(=O)c2cnn(CC(C)C)c2CC)C1
InChIInChI=1S/C18H28N4O2/c1-5-16-15(10-19-22(16)11-13(3)4)18(24)21-9-7-8-14(12-21)20-17(23)6-2/h6,10,13-14H,2,5,7-9,11-12H2,1,3-4H3,(H,20,23)/t14-/m1/s1
InChIKeyGOJZVQJOAMDRKU-CQSZACIVSA-N
XLogP2.01
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 109477654
2-[1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid
CID 120515511
1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122117087
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone
CID 125146165
5-ethyl-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 166424524
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119487791
N-[(3R)-1-(2-hydroxybenzoyl)piperidin-3-yl]-2-methylpropanamide
CID 94800761
N-[(3S)-1-methylpiperidin-3-yl]prop-2-enamide
CID 118137431
[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-[(2S)-2-(2-fluorophenyl)azetidin-1-yl]methanone
CID 124733378
(6-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119490883
(7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 43428072
4-[3-(methylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 119492763

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R)-1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-3-yl]prop-2-enamide (CID 166424543) is N-[(3R)-1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R)-1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R)-1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CCCN(C(=O)c2cnn(CC(C)C)c2CC)C1.
What is the InChIKey of N-[(3R)-1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-3-yl]prop-2-enamide?
The InChIKey is GOJZVQJOAMDRKU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-5-16-15(10-19-22(16)11-13(3)4)18(24)21-9-7-8-14(12-21)20-17(23)6-2/h6,10,13-14H,2,5,7-9,11-12H2,1,3-4H3,(H,20,23)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-3-yl]prop-2-enamide?
N-[(3R)-1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-3-yl]prop-2-enamide has a molecular weight of 332.45 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 166424543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).