tert-butyl N-[5-amino-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C16H28N6O5 — CID 173171610

IUPACtert-butyl N-[5-amino-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)c1cnn(CCO)c1N
InChIInChI=1S/C16H28N6O5/c1-15(2,3)26-13(24)20-12(18)22(14(25)27-16(4,5)6)10-9-19-21(7-8-23)11(10)17/h9,23H,7-8,17H2,1-6H3,(H2,18,20,24)
InChIKeyKTMXYKOTHUKTIL-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.66
Rot. Bonds3

About tert-butyl N-[5-amino-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[5-amino-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 173171610) has the molecular formula C16H28N6O5 and a molecular weight of 384.44 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID173171610
Molecular FormulaC16H28N6O5
Molecular Weight384.44 g/mol
Exact Mass384.21
IUPAC Nametert-butyl N-[5-amino-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)c1cnn(CCO)c1N
InChIInChI=1S/C16H28N6O5/c1-15(2,3)26-13(24)20-12(18)22(14(25)27-16(4,5)6)10-9-19-21(7-8-23)11(10)17/h9,23H,7-8,17H2,1-6H3,(H2,18,20,24)
InChIKeyKTMXYKOTHUKTIL-UHFFFAOYSA-N
XLogP1.66
TPSA155.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(furan-2-yl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175510299
tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 141206098
tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 139533782
tert-butyl N-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]propan-2-yl]carbamate
CID 166542901
tert-butyl N-[(2-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 177409125
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate
CID 141145649
tert-butyl N-[diamino-(3-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173255746
tert-butyl N-[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl]carbamate
CID 86593418
tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173328405
tert-butyl N-cyclopentyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175729412
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate
CID 141206096
tert-butyl N-[(4S)-5-[(5-amino-1-methylpyrazol-4-yl)amino]-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-oxopentyl]carbamate
CID 86597895

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 173171610) is tert-butyl N-[5-amino-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)c1cnn(CCO)c1N.
What is the InChIKey of tert-butyl N-[5-amino-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is KTMXYKOTHUKTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O5/c1-15(2,3)26-13(24)20-12(18)22(14(25)27-16(4,5)6)10-9-19-21(7-8-23)11(10)17/h9,23H,7-8,17H2,1-6H3,(H2,18,20,24).
What are the key properties of tert-butyl N-[5-amino-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[5-amino-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 384.44 g/mol, XLogP of 1.66, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 173171610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).