tert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate

C18H31N3O3 — CID 66665437

IUPACtert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate
SMILESCC1CCC(CN2N=C(CN(C)C(=O)OC(C)(C)C)CC2=O)CC1
InChIInChI=1S/C18H31N3O3/c1-13-6-8-14(9-7-13)11-21-16(22)10-15(19-21)12-20(5)17(23)24-18(2,3)4/h13-14H,6-12H2,1-5H3
InChIKeySTTSSRMDHKKCAK-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate

tert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate (PubChem CID 66665437) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate
PubChem CID66665437
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Nametert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate
SMILESCC1CCC(CN2N=C(CN(C)C(=O)OC(C)(C)C)CC2=O)CC1
InChIInChI=1S/C18H31N3O3/c1-13-6-8-14(9-7-13)11-21-16(22)10-15(19-21)12-20(5)17(23)24-18(2,3)4/h13-14H,6-12H2,1-5H3
InChIKeySTTSSRMDHKKCAK-UHFFFAOYSA-N
XLogP3.27
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride
CID 159635104
methyl-[[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]methyl]carbamic acid
CID 66665211
1-(3-aminopropyl)cyclopentan-1-ol;tert-butyl N-[[1-[2-(1-hydroxycyclopentyl)ethyl]-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;ethyl 2-(1-hydroxycyclopentyl)acetate;1-(2-hydroxyethyl)cyclopentan-1-ol;methane
CID 158915463
tert-butyl N-methyl-N-[2-[(4-methylcyclohexyl)amino]ethyl]carbamate
CID 103698952
tert-butyl N-methyl-N-[2-methyl-3-[(4-methylcyclohexyl)amino]propyl]carbamate
CID 103699401
3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid
CID 22567910
tert-butyl N-[2-[(4-methylcyclohexyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245646
2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylic acid
CID 139558258
tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate
CID 63787812
tert-butyl N-methyl-N-[3-[(4-methylcyclohexyl)amino]propyl]carbamate
CID 103699070
tert-butyl N-(3-aminopropyl)-N-(4-methylcyclohexyl)carbamate
CID 50987781
tert-butyl N-[[1-(cyclohexylmethyl)-3-methyl-5-oxopyrazolidin-3-yl]methyl]-N-methylcarbamate
CID 163425459

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate (CID 66665437) is tert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate is CC1CCC(CN2N=C(CN(C)C(=O)OC(C)(C)C)CC2=O)CC1.
What is the InChIKey of tert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate?
The InChIKey is STTSSRMDHKKCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-13-6-8-14(9-7-13)11-21-16(22)10-15(19-21)12-20(5)17(23)24-18(2,3)4/h13-14H,6-12H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate?
tert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate has a molecular weight of 337.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate is sourced from PubChem (CID 66665437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).