[1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C23H26N8O2 — CID 50800047

IUPAC[1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc(-c2ccncc2)n[nH]1)N1CCCC(C(=O)N2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C23H26N8O2/c32-21(29-11-13-30(14-12-29)23-25-6-2-7-26-23)18-3-1-10-31(16-18)22(33)20-15-19(27-28-20)17-4-8-24-9-5-17/h2,4-9,15,18H,1,3,10-14,16H2,(H,27,28)
InChIKeyRLCQADQLYSDYET-UHFFFAOYSA-N
MW446.52 g/mol
LogP1.46
Rot. Bonds4

About [1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 50800047) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is [1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID50800047
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name[1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc(-c2ccncc2)n[nH]1)N1CCCC(C(=O)N2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C23H26N8O2/c32-21(29-11-13-30(14-12-29)23-25-6-2-7-26-23)18-3-1-10-31(16-18)22(33)20-15-19(27-28-20)17-4-8-24-9-5-17/h2,4-9,15,18H,1,3,10-14,16H2,(H,27,28)
InChIKeyRLCQADQLYSDYET-UHFFFAOYSA-N
XLogP1.46
TPSA111.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-cycloheptyl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 94080403
[4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methanone
CID 93069503
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3R)-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methanone
CID 93069490
N-butan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 50800008
[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidin-4-yl]methanone
CID 53087557
1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylic acid
CID 154743582
pyridin-2-yl-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 53087752
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-[(3R)-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methanone
CID 93059395
(3R)-N-cyclopropyl-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 93069495
(3R)-N-(3,4-dimethoxyphenyl)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 97044608
2,2,2-trifluoro-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110344246
2,2-dimethyl-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 47985802

Frequently Asked Questions

What is the IUPAC name of [1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 50800047) is [1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1cc(-c2ccncc2)n[nH]1)N1CCCC(C(=O)N2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of [1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is RLCQADQLYSDYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c32-21(29-11-13-30(14-12-29)23-25-6-2-7-26-23)18-3-1-10-31(16-18)22(33)20-15-19(27-28-20)17-4-8-24-9-5-17/h2,4-9,15,18H,1,3,10-14,16H2,(H,27,28).
What are the key properties of [1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 446.52 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 50800047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).