4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one

C16H23N5O — CID 95788736

IUPAC4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one
SMILESCc1nccn1CCCC(=O)N1CCC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C16H23N5O/c1-13-17-8-11-20(13)9-3-5-16(22)21-10-2-4-14(12-21)15-6-7-18-19-15/h6-8,11,14H,2-5,9-10,12H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyDNHXOGXSPHBYNC-AWEZNQCLSA-N
MW301.39 g/mol
LogP2.10
Rot. Bonds5

About 4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one

4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one (PubChem CID 95788736) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one
PubChem CID95788736
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one
SMILESCc1nccn1CCCC(=O)N1CCC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C16H23N5O/c1-13-17-8-11-20(13)9-3-5-16(22)21-10-2-4-14(12-21)15-6-7-18-19-15/h6-8,11,14H,2-5,9-10,12H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyDNHXOGXSPHBYNC-AWEZNQCLSA-N
XLogP2.10
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-methylpyrazol-1-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 110259223
4-(2-methylimidazol-1-yl)-1-[(3S)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]butan-1-one
CID 95734906
3-(propan-2-ylamino)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 54873257
3-imidazol-1-yl-1-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 124966328
1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 129396875
1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 62867071
4-(3,5-dimethylpyrazol-1-yl)-1-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 127247107
1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 95341210
1-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 72847798
3-(1-methylpyrazol-4-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 131929330
1-[(3S)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 96573973
4-(2-methylimidazol-1-yl)-1-[3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]butan-1-one
CID 110217684

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one (CID 95788736) is 4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one is Cc1nccn1CCCC(=O)N1CCC[C@H](c2ccn[nH]2)C1.
What is the InChIKey of 4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one?
The InChIKey is DNHXOGXSPHBYNC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N5O/c1-13-17-8-11-20(13)9-3-5-16(22)21-10-2-4-14(12-21)15-6-7-18-19-15/h6-8,11,14H,2-5,9-10,12H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of 4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one?
4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one has a molecular weight of 301.39 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 95788736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).