tert-butyl N-[[3-[3-methyl-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C25H36N4O4 — CID 170777899

IUPACtert-butyl N-[[3-[3-methyl-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cccc(-c2cn(C3CC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C3)nc2C)n1
InChIInChI=1S/C25H36N4O4/c1-16-10-9-11-21(26-16)20-15-29(27-17(20)2)19-12-18(13-19)14-28(22(30)32-24(3,4)5)23(31)33-25(6,7)8/h9-11,15,18-19H,12-14H2,1-8H3
InChIKeyHFEONXYYESOUHG-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.69
Rot. Bonds4

About tert-butyl N-[[3-[3-methyl-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[3-[3-methyl-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 170777899) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is tert-butyl N-[[3-[3-methyl-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[3-methyl-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID170777899
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Nametert-butyl N-[[3-[3-methyl-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cccc(-c2cn(C3CC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C3)nc2C)n1
InChIInChI=1S/C25H36N4O4/c1-16-10-9-11-21(26-16)20-15-29(27-17(20)2)19-12-18(13-19)14-28(22(30)32-24(3,4)5)23(31)33-25(6,7)8/h9-11,15,18-19H,12-14H2,1-8H3
InChIKeyHFEONXYYESOUHG-UHFFFAOYSA-N
XLogP5.69
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate
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US10030012, Example 61
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US10030012, Example 73
CID 78318380
3-(1-methylpyrazol-4-yl)-N-propyl-N-(2-pyridin-2-ylethyl)propanamide
CID 49030606
2-Methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]propan-1-one
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3-Methyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 92578959
1-[4-[(1-Methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 92585357
2-Ethyl-1-[4-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 92585963
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CID 118739856
1-[4-[[6-(2-Methylpyrazol-3-yl)-2-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 118739875
1-[4-[2-(2-Propylpyrazol-3-yl)-4-pyridinyl]piperidin-1-yl]ethanone
CID 118740171
3-(2-Methylpyrazol-3-yl)-1-[3-(pyridin-3-ylmethyl)piperidin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[3-methyl-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[3-methyl-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 170777899) is tert-butyl N-[[3-[3-methyl-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[3-methyl-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[3-methyl-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1cccc(-c2cn(C3CC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C3)nc2C)n1.
What is the InChIKey of tert-butyl N-[[3-[3-methyl-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is HFEONXYYESOUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-16-10-9-11-21(26-16)20-15-29(27-17(20)2)19-12-18(13-19)14-28(22(30)32-24(3,4)5)23(31)33-25(6,7)8/h9-11,15,18-19H,12-14H2,1-8H3.
What are the key properties of tert-butyl N-[[3-[3-methyl-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[3-[3-methyl-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 456.59 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[3-methyl-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 170777899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).