2,2-dimethyl-1-[4-(5-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one

C14H23N3O — CID 126750396

IUPAC2,2-dimethyl-1-[4-(5-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccnn1C1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C14H23N3O/c1-11-5-8-15-17(11)12-6-9-16(10-7-12)13(18)14(2,3)4/h5,8,12H,6-7,9-10H2,1-4H3
InChIKeyNJWQJNGPYNWGNI-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.40
Rot. Bonds1

About 2,2-dimethyl-1-[4-(5-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[4-(5-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 126750396) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(5-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(5-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
PubChem CID126750396
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2,2-dimethyl-1-[4-(5-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccnn1C1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C14H23N3O/c1-11-5-8-15-17(11)12-6-9-16(10-7-12)13(18)14(2,3)4/h5,8,12H,6-7,9-10H2,1-4H3
InChIKeyNJWQJNGPYNWGNI-UHFFFAOYSA-N
XLogP2.40
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,2,2-Trimethyl-N-[(1-methyl-1H-pyrazol-3-yl)methyl]butanamide
CID 121446735
US10030012, Example 12
CID 78318802
N-(sec-butyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide
CID 19555821
(1-Ethyl-3-pyrazolyl)piperidinomethanone
CID 25855597
N-(2-methylbutan-2-yl)-3-(3-methylpyrazol-1-yl)propanamide
CID 45106808
1-[4-(3-Methylpyrazol-1-yl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 177681095
1-(3-Methyl-1H-pyrazol-1-yl)ethan-1-one
CID 15322610
1-[(5R)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 42147139
1-(2-Methylpropyl)-4-[(1-propan-2-ylpyrazol-3-yl)methyl]piperazin-2-one
CID 132297976
1-[4-[3-(Trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 132345337
1-(2-Methylpropyl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]piperazin-2-one
CID 137992391
tert-Butyl 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]piperidine-1-carboxylate
CID 71226536

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(5-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(5-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one (CID 126750396) is 2,2-dimethyl-1-[4-(5-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(5-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(5-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one is Cc1ccnn1C1CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-(5-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is NJWQJNGPYNWGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-11-5-8-15-17(11)12-6-9-16(10-7-12)13(18)14(2,3)4/h5,8,12H,6-7,9-10H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[4-(5-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-(5-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 249.36 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(5-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 126750396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).