1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one

C25H34N4O2 — CID 124987050

IUPAC1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESC[C@H]1CCC[C@H](C)N1C(=O)c1cn[nH]c1C1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C25H34N4O2/c1-18-7-6-8-19(2)29(18)25(31)22-17-26-27-24(22)21-13-15-28(16-14-21)23(30)12-11-20-9-4-3-5-10-20/h3-5,9-10,17-19,21H,6-8,11-16H2,1-2H3,(H,26,27)/t18-,19-/m0/s1
InChIKeyOCWHUUUZJFQRKH-OALUTQOASA-N
MW422.57 g/mol
LogP4.15
Rot. Bonds5

About 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one

1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 124987050) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID124987050
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESC[C@H]1CCC[C@H](C)N1C(=O)c1cn[nH]c1C1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C25H34N4O2/c1-18-7-6-8-19(2)29(18)25(31)22-17-26-27-24(22)21-13-15-28(16-14-21)23(30)12-11-20-9-4-3-5-10-20/h3-5,9-10,17-19,21H,6-8,11-16H2,1-2H3,(H,26,27)/t18-,19-/m0/s1
InChIKeyOCWHUUUZJFQRKH-OALUTQOASA-N
XLogP4.15
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one (CID 124987050) is 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one is C[C@H]1CCC[C@H](C)N1C(=O)c1cn[nH]c1C1CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is OCWHUUUZJFQRKH-OALUTQOASA-N. The full InChI is InChI=1S/C25H34N4O2/c1-18-7-6-8-19(2)29(18)25(31)22-17-26-27-24(22)21-13-15-28(16-14-21)23(30)12-11-20-9-4-3-5-10-20/h3-5,9-10,17-19,21H,6-8,11-16H2,1-2H3,(H,26,27)/t18-,19-/m0/s1.
What are the key properties of 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one?
1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 422.57 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 124987050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).