N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[1-(2,6-dichlorophenyl)-6-oxopiperidin-3-yl]propanamide

C22H28Cl2N4O2 — CID 23022285

IUPACN-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[1-(2,6-dichlorophenyl)-6-oxopiperidin-3-yl]propanamide
SMILESCn1nc(C(C)(C)C)cc1NC(=O)CCC1CCC(=O)N(c2c(Cl)cccc2Cl)C1
InChIInChI=1S/C22H28Cl2N4O2/c1-22(2,3)17-12-18(27(4)26-17)25-19(29)10-8-14-9-11-20(30)28(13-14)21-15(23)6-5-7-16(21)24/h5-7,12,14H,8-11,13H2,1-4H3,(H,25,29)
InChIKeySJEZPCSQYOQCEI-UHFFFAOYSA-N
MW451.40 g/mol
LogP5.19
Rot. Bonds5

About N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[1-(2,6-dichlorophenyl)-6-oxopiperidin-3-yl]propanamide

N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[1-(2,6-dichlorophenyl)-6-oxopiperidin-3-yl]propanamide (PubChem CID 23022285) has the molecular formula C22H28Cl2N4O2 and a molecular weight of 451.40 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[1-(2,6-dichlorophenyl)-6-oxopiperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[1-(2,6-dichlorophenyl)-6-oxopiperidin-3-yl]propanamide
PubChem CID23022285
Molecular FormulaC22H28Cl2N4O2
Molecular Weight451.40 g/mol
Exact Mass450.16
IUPAC NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[1-(2,6-dichlorophenyl)-6-oxopiperidin-3-yl]propanamide
SMILESCn1nc(C(C)(C)C)cc1NC(=O)CCC1CCC(=O)N(c2c(Cl)cccc2Cl)C1
InChIInChI=1S/C22H28Cl2N4O2/c1-22(2,3)17-12-18(27(4)26-17)25-19(29)10-8-14-9-11-20(30)28(13-14)21-15(23)6-5-7-16(21)24/h5-7,12,14H,8-11,13H2,1-4H3,(H,25,29)
InChIKeySJEZPCSQYOQCEI-UHFFFAOYSA-N
XLogP5.19
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2-chlorophenyl)acetamide
CID 60594734
1-(2,6-dichlorophenyl)-5-(2-phenylethyl)piperidin-2-one
CID 10125999
3-cyclopentyl-N-(2,5-dimethylpyrazol-3-yl)propanamide
CID 35291168
5-benzyl-1-(2,6-dichlorophenyl)piperidin-2-one
CID 10308723
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-cyclopentylpropanamide
CID 42731482
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[(2R)-2,4-dimethylpiperazin-1-yl]acetamide
CID 97094422
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 55647721
N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 6489269
(3S)-N-(3-tert-butyl-1-methylpyrazol-5-yl)-6-oxopiperidine-3-carboxamide
CID 95274619
N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-N-propylcyclobutanecarboxamide
CID 42740557
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide
CID 47057295
N-(2-chlorophenyl)-3-(1-methylpiperidin-4-yl)propanamide
CID 110858773

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[1-(2,6-dichlorophenyl)-6-oxopiperidin-3-yl]propanamide?
The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[1-(2,6-dichlorophenyl)-6-oxopiperidin-3-yl]propanamide (CID 23022285) is N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[1-(2,6-dichlorophenyl)-6-oxopiperidin-3-yl]propanamide.
What is the SMILES notation for N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[1-(2,6-dichlorophenyl)-6-oxopiperidin-3-yl]propanamide?
The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[1-(2,6-dichlorophenyl)-6-oxopiperidin-3-yl]propanamide is Cn1nc(C(C)(C)C)cc1NC(=O)CCC1CCC(=O)N(c2c(Cl)cccc2Cl)C1.
What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[1-(2,6-dichlorophenyl)-6-oxopiperidin-3-yl]propanamide?
The InChIKey is SJEZPCSQYOQCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O2/c1-22(2,3)17-12-18(27(4)26-17)25-19(29)10-8-14-9-11-20(30)28(13-14)21-15(23)6-5-7-16(21)24/h5-7,12,14H,8-11,13H2,1-4H3,(H,25,29).
What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[1-(2,6-dichlorophenyl)-6-oxopiperidin-3-yl]propanamide?
N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[1-(2,6-dichlorophenyl)-6-oxopiperidin-3-yl]propanamide has a molecular weight of 451.40 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[1-(2,6-dichlorophenyl)-6-oxopiperidin-3-yl]propanamide is sourced from PubChem (CID 23022285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).