tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate

C14H22N4O4 — CID 6107782

IUPACtert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\NC(=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)
InChIKeyQFNFDHNZVTWZED-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.55
Rot. Bonds

About tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate

tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate (PubChem CID 6107782) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate
PubChem CID6107782
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Nametert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\NC(=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)
InChIKeyQFNFDHNZVTWZED-UHFFFAOYSA-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 ≤ 500310.35
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'}

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Related Compounds

N,N'-Bis(tert-butoxycarbonyl)-1H-pyrazole-1-carboxamidine
CID 4428040
N-(tert-Butoxycarbonyl)-1H-pyrazole-1-carboxamidine
CID 9605068
N,N'-Di-Boc-1H-pyrazole-1-carboximidamide
CID 6383521
Tert-butyl ((1H-pyrazol-1-YL)((2,2,2-trifluoroacetyl)imino)methyl)carbamate
CID 129539962
CID 142584940
CID 142584940
tert-butyl (1H-pyrazol-1-ylcarbonoimidoyl)carbamate
CID 3906757
N-Boc-1H-pyrazole-1-carboximidamide
CID 5953670
N-Boc-N'-TFA-pyrazole-1-carboxamidine, 95%
CID 126956697
n,n-Di-boc-1h-pyrazole-1-carboxamidine
CID 22592956
1-fluorobutyl N-[(1-fluorobutoxycarbonylamino)-pyrazol-1-ylmethylidene]carbamate
CID 70181386
tert-butyl N-[2-(2-fluoroethyl)pyrazol-3-yl]carbamate
CID 130444387
tert-butyl N-[4-[[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]butyl]carbamate
CID 147823308

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate (CID 6107782) is tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate is CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)n1cccn1.
What is the InChIKey of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate?
The InChIKey is QFNFDHNZVTWZED-UHFFFAOYSA-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).
What are the key properties of tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate?
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate has a molecular weight of 310.35 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 (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate is sourced from PubChem (CID 6107782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).