5-ethyl-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide

C17H26N4O3 — CID 166424524

IUPAC5-ethyl-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC(O)(CNC(=O)c2cnn(CC(C)C)c2CC)C1
InChIInChI=1S/C17H26N4O3/c1-5-14-13(7-19-21(14)8-12(3)4)16(23)18-9-17(24)10-20(11-17)15(22)6-2/h6-7,12,24H,2,5,8-11H2,1,3-4H3,(H,18,23)
InChIKeyFVESVOUNPMIOCC-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.59
Rot. Bonds7

About 5-ethyl-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide

5-ethyl-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide (PubChem CID 166424524) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-ethyl-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide
PubChem CID166424524
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name5-ethyl-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC(O)(CNC(=O)c2cnn(CC(C)C)c2CC)C1
InChIInChI=1S/C17H26N4O3/c1-5-14-13(7-19-21(14)8-12(3)4)16(23)18-9-17(24)10-20(11-17)15(22)6-2/h6-7,12,24H,2,5,8-11H2,1,3-4H3,(H,18,23)
InChIKeyFVESVOUNPMIOCC-UHFFFAOYSA-N
XLogP0.59
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1-propylpyrazole-4-carboxamide
CID 167813973
5-ethyl-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 109478202
5-ethyl-N-(4-hydroxy-2,2-dimethylpentyl)-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 109477074
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 109468532
N-[(3R)-1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-3-yl]prop-2-enamide
CID 166424543
5-(4-chlorophenyl)-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
CID 167794774
cis-(1S,3R)-3-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120675965
5-[[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 120527267
5-ethyl-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 109478350
[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 109477654
5-cyclopropyl-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 138035250
2-[1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid
CID 120515511

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide?
The IUPAC name of 5-ethyl-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide (CID 166424524) is 5-ethyl-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-ethyl-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-ethyl-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide is C=CC(=O)N1CC(O)(CNC(=O)c2cnn(CC(C)C)c2CC)C1.
What is the InChIKey of 5-ethyl-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide?
The InChIKey is FVESVOUNPMIOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-5-14-13(7-19-21(14)8-12(3)4)16(23)18-9-17(24)10-20(11-17)15(22)6-2/h6-7,12,24H,2,5,8-11H2,1,3-4H3,(H,18,23).
What are the key properties of 5-ethyl-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide?
5-ethyl-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[(3-hydroxy-1-prop-2-enoylazetidin-3-yl)methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 166424524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).