2,3,3-trimethyl-1-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one

C20H28N4O — CID 122153584

IUPAC2,3,3-trimethyl-1-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one
SMILESCC(C(=O)N1CCC(c2cc(-c3ccncc3)n[nH]2)CC1)C(C)(C)C
InChIInChI=1S/C20H28N4O/c1-14(20(2,3)4)19(25)24-11-7-16(8-12-24)18-13-17(22-23-18)15-5-9-21-10-6-15/h5-6,9-10,13-14,16H,7-8,11-12H2,1-4H3,(H,22,23)
InChIKeyMBRVVIBRZKSPGT-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.86
Rot. Bonds3

About 2,3,3-trimethyl-1-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one

2,3,3-trimethyl-1-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one (PubChem CID 122153584) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 2,3,3-trimethyl-1-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2,3,3-trimethyl-1-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one
PubChem CID122153584
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name2,3,3-trimethyl-1-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one
SMILESCC(C(=O)N1CCC(c2cc(-c3ccncc3)n[nH]2)CC1)C(C)(C)C
InChIInChI=1S/C20H28N4O/c1-14(20(2,3)4)19(25)24-11-7-16(8-12-24)18-13-17(22-23-18)15-5-9-21-10-6-15/h5-6,9-10,13-14,16H,7-8,11-12H2,1-4H3,(H,22,23)
InChIKeyMBRVVIBRZKSPGT-UHFFFAOYSA-N
XLogP3.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 126830172
N-butyl-4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 126822230
4-(5-cyclopropyl-1H-pyrazol-3-yl)benzoic acid
CID 122430192
[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174616710
(4-hydroxypiperidin-1-yl)-[3-(3-pyridin-4-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 141241584
2-(dimethylamino)-1-[4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 71819748
[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
CID 72897297
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
CID 167375381
2-methyl-5-[[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole
CID 126836431
[4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 71830195
tert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 146098685
1-methyl-4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 58097390

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-1-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 2,3,3-trimethyl-1-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one (CID 122153584) is 2,3,3-trimethyl-1-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2,3,3-trimethyl-1-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 2,3,3-trimethyl-1-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one is CC(C(=O)N1CCC(c2cc(-c3ccncc3)n[nH]2)CC1)C(C)(C)C.
What is the InChIKey of 2,3,3-trimethyl-1-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one?
The InChIKey is MBRVVIBRZKSPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-14(20(2,3)4)19(25)24-11-7-16(8-12-24)18-13-17(22-23-18)15-5-9-21-10-6-15/h5-6,9-10,13-14,16H,7-8,11-12H2,1-4H3,(H,22,23).
What are the key properties of 2,3,3-trimethyl-1-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one?
2,3,3-trimethyl-1-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one has a molecular weight of 340.47 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-1-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 122153584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).