3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one

C18H28ClN3O — CID 75981659

IUPAC3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
SMILESCCC1CCCCN1C(=O)C=Cc1c(C)nn(CC(C)C)c1Cl
InChIInChI=1S/C18H28ClN3O/c1-5-15-8-6-7-11-21(15)17(23)10-9-16-14(4)20-22(18(16)19)12-13(2)3/h9-10,13,15H,5-8,11-12H2,1-4H3
InChIKeyBBLCGPHHXHNBKM-UHFFFAOYSA-N
MW337.90 g/mol
LogP4.31
Rot. Bonds5

About 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one

3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 75981659) has the molecular formula C18H28ClN3O and a molecular weight of 337.90 g/mol. Its IUPAC name is 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
PubChem CID75981659
Molecular FormulaC18H28ClN3O
Molecular Weight337.90 g/mol
Exact Mass337.19
IUPAC Name3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
SMILESCCC1CCCCN1C(=O)C=Cc1c(C)nn(CC(C)C)c1Cl
InChIInChI=1S/C18H28ClN3O/c1-5-15-8-6-7-11-21(15)17(23)10-9-16-14(4)20-22(18(16)19)12-13(2)3/h9-10,13,15H,5-8,11-12H2,1-4H3
InChIKeyBBLCGPHHXHNBKM-UHFFFAOYSA-N
XLogP4.31
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.90
LogP ≤ 54.31
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

1-[2-(aminomethyl)piperidin-1-yl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 126790036
N'-[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]cyclohexanecarbohydrazide
CID 9327216
N-butan-2-yl-3-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 76878794
N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 55677966
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56547334
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
CID 134028246
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76943940
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 33367967
N-[1-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 72687820
N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 72692248
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide
CID 55979775
4-[[4-[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]methyl]benzonitrile
CID 31368248

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one (CID 75981659) is 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one is CCC1CCCCN1C(=O)C=Cc1c(C)nn(CC(C)C)c1Cl.
What is the InChIKey of 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is BBLCGPHHXHNBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O/c1-5-15-8-6-7-11-21(15)17(23)10-9-16-14(4)20-22(18(16)19)12-13(2)3/h9-10,13,15H,5-8,11-12H2,1-4H3.
What are the key properties of 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one?
3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 337.90 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 75981659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).