tert-butyl N-[amino(pyrazol-1-yl)methylidene]carbamate

C9H14N4O2 — CID 3906757

IUPACtert-butyl N-[amino(pyrazol-1-yl)methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)n1cccn1
InChIInChI=1S/C9H14N4O2/c1-9(2,3)15-8(14)12-7(10)13-6-4-5-11-13/h4-6H,1-3H3,(H2,10,12,14)
InChIKeyIGSFMHYSWZUENI-UHFFFAOYSA-N
MW210.24 g/mol
LogP0.98
Rot. Bonds

About tert-butyl N-[amino(pyrazol-1-yl)methylidene]carbamate

tert-butyl N-[amino(pyrazol-1-yl)methylidene]carbamate (PubChem CID 3906757) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is tert-butyl N-[amino(pyrazol-1-yl)methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino(pyrazol-1-yl)methylidene]carbamate
PubChem CID3906757
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Nametert-butyl N-[amino(pyrazol-1-yl)methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)n1cccn1
InChIInChI=1S/C9H14N4O2/c1-9(2,3)15-8(14)12-7(10)13-6-4-5-11-13/h4-6H,1-3H3,(H2,10,12,14)
InChIKeyIGSFMHYSWZUENI-UHFFFAOYSA-N
XLogP0.98
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino(pyrazol-1-yl)methylidene]carbamate?
The IUPAC name of tert-butyl N-[amino(pyrazol-1-yl)methylidene]carbamate (CID 3906757) is tert-butyl N-[amino(pyrazol-1-yl)methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino(pyrazol-1-yl)methylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino(pyrazol-1-yl)methylidene]carbamate is CC(C)(C)OC(=O)N=C(N)n1cccn1.
What is the InChIKey of tert-butyl N-[amino(pyrazol-1-yl)methylidene]carbamate?
The InChIKey is IGSFMHYSWZUENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-9(2,3)15-8(14)12-7(10)13-6-4-5-11-13/h4-6H,1-3H3,(H2,10,12,14).
What are the key properties of tert-butyl N-[amino(pyrazol-1-yl)methylidene]carbamate?
tert-butyl N-[amino(pyrazol-1-yl)methylidene]carbamate has a molecular weight of 210.24 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino(pyrazol-1-yl)methylidene]carbamate is sourced from PubChem (CID 3906757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).