tert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate

C20H21N5O2 — CID 6899956

IUPACtert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C20H21N5O2/c1-20(2,3)27-19(26)23-22-13-16-14-25(17-9-5-4-6-10-17)24-18(16)15-8-7-11-21-12-15/h4-14H,1-3H3,(H,23,26)/b22-13+
InChIKeyXGONKKIMJJKGCT-LPYMAVHISA-N
MW363.42 g/mol
LogP3.79
Rot. Bonds4

About tert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate

tert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate (PubChem CID 6899956) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is tert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate
PubChem CID6899956
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Nametert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C20H21N5O2/c1-20(2,3)27-19(26)23-22-13-16-14-25(17-9-5-4-6-10-17)24-18(16)15-8-7-11-21-12-15/h4-14H,1-3H3,(H,23,26)/b22-13+
InChIKeyXGONKKIMJJKGCT-LPYMAVHISA-N
XLogP3.79
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate (CID 6899956) is tert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate is CC(C)(C)OC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1.
What is the InChIKey of tert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate?
The InChIKey is XGONKKIMJJKGCT-LPYMAVHISA-N. The full InChI is InChI=1S/C20H21N5O2/c1-20(2,3)27-19(26)23-22-13-16-14-25(17-9-5-4-6-10-17)24-18(16)15-8-7-11-21-12-15/h4-14H,1-3H3,(H,23,26)/b22-13+.
What are the key properties of tert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate?
tert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate has a molecular weight of 363.42 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]carbamate is sourced from PubChem (CID 6899956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).