ethyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate

C21H28N6O3 — CID 90520476

IUPACethyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCCN(c3cc(-n4cccn4)ncn3)C2)CC1
InChIInChI=1S/C21H28N6O3/c1-2-30-21(29)16-6-11-25(12-7-16)20(28)17-5-3-9-26(14-17)18-13-19(23-15-22-18)27-10-4-8-24-27/h4,8,10,13,15-17H,2-3,5-7,9,11-12,14H2,1H3
InChIKeyXHOIKKHPVVPFOH-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.68
Rot. Bonds5

About ethyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 90520476) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID90520476
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Nameethyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCCN(c3cc(-n4cccn4)ncn3)C2)CC1
InChIInChI=1S/C21H28N6O3/c1-2-30-21(29)16-6-11-25(12-7-16)20(28)17-5-3-9-26(14-17)18-13-19(23-15-22-18)27-10-4-8-24-27/h4,8,10,13,15-17H,2-3,5-7,9,11-12,14H2,1H3
InChIKeyXHOIKKHPVVPFOH-UHFFFAOYSA-N
XLogP1.68
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]piperidine-4-carboxylate
CID 121168618
(3-methylpiperidin-1-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone
CID 90520604
[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone
CID 90520481
ethyl 1-[(3R)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 95115378
ethyl 1-[1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 53038525
N-(3,5-dimethoxyphenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90520586
ethyl 1-(6-propan-2-yloxypyrimidin-4-yl)piperidine-3-carboxylate
CID 66332836
ethyl 1-[6-(cyclopropylmethyl)pyrimidin-4-yl]piperidine-3-carboxylate
CID 126849578
(3S)-N-(3-chloro-4-methylphenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95369280
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90520656
N-[2-(4-methoxyphenoxy)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90520662
(3R)-N-[(2-methoxyphenyl)methyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95369281

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate (CID 90520476) is ethyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCCN(c3cc(-n4cccn4)ncn3)C2)CC1.
What is the InChIKey of ethyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is XHOIKKHPVVPFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-2-30-21(29)16-6-11-25(12-7-16)20(28)17-5-3-9-26(14-17)18-13-19(23-15-22-18)27-10-4-8-24-27/h4,8,10,13,15-17H,2-3,5-7,9,11-12,14H2,1H3.
What are the key properties of ethyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 90520476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).