tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate

C14H22N4O4 — CID 131847008

IUPACtert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate
SMILESCC(C)(C)OC(=O)[15N]=[13C]([15NH]C(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C14H22N4O4/c1-13(2,3)21-11(19)16-10(18-9-7-8-15-18)17-12(20)22-14(4,5)6/h7-9H,1-6H3,(H,16,17,19,20)/i10+1,16+1,17+1
InChIKeyQFNFDHNZVTWZED-YCJYUVRPSA-N
MW313.33 g/mol
LogP2.55
Rot. Bonds

About tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate (PubChem CID 131847008) has the molecular formula C14H22N4O4 and a molecular weight of 313.33 g/mol. Its IUPAC name is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate
PubChem CID131847008
Molecular FormulaC14H22N4O4
Molecular Weight313.33 g/mol
Exact Mass313.16
IUPAC Nametert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate
SMILESCC(C)(C)OC(=O)[15N]=[13C]([15NH]C(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C14H22N4O4/c1-13(2,3)21-11(19)16-10(18-9-7-8-15-18)17-12(20)22-14(4,5)6/h7-9H,1-6H3,(H,16,17,19,20)/i10+1,16+1,17+1
InChIKeyQFNFDHNZVTWZED-YCJYUVRPSA-N
XLogP2.55
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(N-butoxycarbonyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
CID 68974676
tert-butyl N-(N-ethyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
CID 178113267
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate
CID 10710322
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid
CID 70299667
tert-butyl pyrazole-1-carboxylate
CID 14499414
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
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
tert-butyl N-[(Z)-N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]-N-(2-methylsulfanylethyl)carbamate
CID 23231028
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 5365171
tert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 20825963

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate?
The IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate (CID 131847008) is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate is CC(C)(C)OC(=O)[15N]=[13C]([15NH]C(=O)OC(C)(C)C)n1cccn1.
What is the InChIKey of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate?
The InChIKey is QFNFDHNZVTWZED-YCJYUVRPSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-13(2,3)21-11(19)16-10(18-9-7-8-15-18)17-12(20)22-14(4,5)6/h7-9H,1-6H3,(H,16,17,19,20)/i10+1,16+1,17+1.
What are the key properties of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate?
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate has a molecular weight of 313.33 g/mol, XLogP of 2.55, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate is sourced from PubChem (CID 131847008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).