tert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate

C14H22N4O4 — CID 68974676

IUPACtert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
SMILESCCCCOC(=O)N=C(NC(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C14H22N4O4/c1-5-6-10-21-12(19)16-11(18-9-7-8-15-18)17-13(20)22-14(2,3)4/h7-9H,5-6,10H2,1-4H3,(H,16,17,19,20)
InChIKeyBNCVLAQWUYMUDN-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate

tert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate (PubChem CID 68974676) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is tert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
PubChem CID68974676
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Nametert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
SMILESCCCCOC(=O)N=C(NC(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C14H22N4O4/c1-5-6-10-21-12(19)16-11(18-9-7-8-15-18)17-13(20)22-14(2,3)4/h7-9H,5-6,10H2,1-4H3,(H,16,17,19,20)
InChIKeyBNCVLAQWUYMUDN-UHFFFAOYSA-N
XLogP2.55
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate
CID 131847008
tert-butyl N-(N-ethyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
CID 178113267
tert-butyl N-butoxycarbonyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
CID 142034450
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
CID 142034471
hexyl pyrazole-1-carboxylate
CID 134846736
tert-butyl N-(2-methoxyethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
CID 72830131
tert-butyl N-(2-methoxyethyl)-N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
CID 23232380
[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid
CID 175690884
tert-butyl pyrazole-1-carboxylate
CID 14499414
[1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate
CID 139935508
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid
CID 70299667

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate?
The IUPAC name of tert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate (CID 68974676) is tert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate.
What is the SMILES notation for tert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate?
The canonical SMILES for tert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate is CCCCOC(=O)N=C(NC(=O)OC(C)(C)C)n1cccn1.
What is the InChIKey of tert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate?
The InChIKey is BNCVLAQWUYMUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-5-6-10-21-12(19)16-11(18-9-7-8-15-18)17-13(20)22-14(2,3)4/h7-9H,5-6,10H2,1-4H3,(H,16,17,19,20).
What are the key properties of tert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate?
tert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate has a molecular weight of 310.35 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate is sourced from PubChem (CID 68974676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).