1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one

C17H29N3O — CID 90494958

IUPAC1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCc1cc(C)n(CC2CCN(C(=O)CC(C)(C)C)CC2)n1
InChIInChI=1S/C17H29N3O/c1-13-10-14(2)20(18-13)12-15-6-8-19(9-7-15)16(21)11-17(3,4)5/h10,15H,6-9,11-12H2,1-5H3
InChIKeySOBNHEDVYPDXOU-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.17
Rot. Bonds3

About 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 90494958) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID90494958
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCc1cc(C)n(CC2CCN(C(=O)CC(C)(C)C)CC2)n1
InChIInChI=1S/C17H29N3O/c1-13-10-14(2)20(18-13)12-15-6-8-19(9-7-15)16(21)11-17(3,4)5/h10,15H,6-9,11-12H2,1-5H3
InChIKeySOBNHEDVYPDXOU-UHFFFAOYSA-N
XLogP3.17
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 90494955
cyclobutyl-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 56724065
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethyl-N-propan-2-ylpiperidine-1-carboxamide
CID 86792716
ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate
CID 52906720
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 90495178
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 56724052
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 90495002
methyl 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate
CID 91660767
(E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 90495032
3-(3,5-dimethylpyrazol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 54878873
2-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]acetic acid
CID 79612728
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 90495503

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 90494958) is 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one is Cc1cc(C)n(CC2CCN(C(=O)CC(C)(C)C)CC2)n1.
What is the InChIKey of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is SOBNHEDVYPDXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-13-10-14(2)20(18-13)12-15-6-8-19(9-7-15)16(21)11-17(3,4)5/h10,15H,6-9,11-12H2,1-5H3.
What are the key properties of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 291.44 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 90494958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).