3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide

C17H28ClN3O2 — CID 111486473

IUPAC3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
SMILESCc1nn(CC(C)C)c(Cl)c1C=CC(=O)NCC(C)(O)C(C)C
InChIInChI=1S/C17H28ClN3O2/c1-11(2)9-21-16(18)14(13(5)20-21)7-8-15(22)19-10-17(6,23)12(3)4/h7-8,11-12,23H,9-10H2,1-6H3,(H,19,22)
InChIKeyWYKUGWDWIAIGED-UHFFFAOYSA-N
MW341.88 g/mol
LogP3.04
Rot. Bonds7

About 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide

3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide (PubChem CID 111486473) has the molecular formula C17H28ClN3O2 and a molecular weight of 341.88 g/mol. Its IUPAC name is 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
PubChem CID111486473
Molecular FormulaC17H28ClN3O2
Molecular Weight341.88 g/mol
Exact Mass341.19
IUPAC Name3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
SMILESCc1nn(CC(C)C)c(Cl)c1C=CC(=O)NCC(C)(O)C(C)C
InChIInChI=1S/C17H28ClN3O2/c1-11(2)9-21-16(18)14(13(5)20-21)7-8-15(22)19-10-17(6,23)12(3)4/h7-8,11-12,23H,9-10H2,1-6H3,(H,19,22)
InChIKeyWYKUGWDWIAIGED-UHFFFAOYSA-N
XLogP3.04
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 46512367
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide
CID 55979775
N'-[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-4-methylbenzohydrazide
CID 9366136
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3,4-difluorophenyl)prop-2-enamide
CID 26245113
N'-[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]cyclohexanecarbohydrazide
CID 9327216
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9370114
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 8762851
N-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 78769816
4-[[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]amino]-N-methylbenzamide
CID 9158462
(E)-N-(4-bromo-2-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 18205460
(E)-N-(2-chloro-4-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 26244997
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2,5-difluorophenyl)prop-2-enamide
CID 18230743

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide?
The IUPAC name of 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide (CID 111486473) is 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide.
What is the SMILES notation for 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide?
The canonical SMILES for 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide is Cc1nn(CC(C)C)c(Cl)c1C=CC(=O)NCC(C)(O)C(C)C.
What is the InChIKey of 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide?
The InChIKey is WYKUGWDWIAIGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3O2/c1-11(2)9-21-16(18)14(13(5)20-21)7-8-15(22)19-10-17(6,23)12(3)4/h7-8,11-12,23H,9-10H2,1-6H3,(H,19,22).
What are the key properties of 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide?
3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide has a molecular weight of 341.88 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide is sourced from PubChem (CID 111486473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).