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

C12H12N4O2 — CID 5209985

IUPACbenzyl N-[amino(pyrazol-1-yl)methylidene]carbamate
SMILESNC(=NC(=O)OCc1ccccc1)n1cccn1
InChIInChI=1S/C12H12N4O2/c13-11(16-8-4-7-14-16)15-12(17)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,15,17)
InChIKeyBXUMISWXFKCEIA-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.38
Rot. Bonds2

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

benzyl N-[amino(pyrazol-1-yl)methylidene]carbamate (PubChem CID 5209985) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is benzyl N-[amino(pyrazol-1-yl)methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino(pyrazol-1-yl)methylidene]carbamate
PubChem CID5209985
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Namebenzyl N-[amino(pyrazol-1-yl)methylidene]carbamate
SMILESNC(=NC(=O)OCc1ccccc1)n1cccn1
InChIInChI=1S/C12H12N4O2/c13-11(16-8-4-7-14-16)15-12(17)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,15,17)
InChIKeyBXUMISWXFKCEIA-UHFFFAOYSA-N
XLogP1.38
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.38
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 benzyl N-[amino(pyrazol-1-yl)methylidene]carbamate?
The IUPAC name of benzyl N-[amino(pyrazol-1-yl)methylidene]carbamate (CID 5209985) is benzyl N-[amino(pyrazol-1-yl)methylidene]carbamate.
What is the SMILES notation for benzyl N-[amino(pyrazol-1-yl)methylidene]carbamate?
The canonical SMILES for benzyl N-[amino(pyrazol-1-yl)methylidene]carbamate is NC(=NC(=O)OCc1ccccc1)n1cccn1.
What is the InChIKey of benzyl N-[amino(pyrazol-1-yl)methylidene]carbamate?
The InChIKey is BXUMISWXFKCEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c13-11(16-8-4-7-14-16)15-12(17)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,15,17).
What are the key properties of benzyl N-[amino(pyrazol-1-yl)methylidene]carbamate?
benzyl N-[amino(pyrazol-1-yl)methylidene]carbamate has a molecular weight of 244.25 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[amino(pyrazol-1-yl)methylidene]carbamate is sourced from PubChem (CID 5209985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).