tert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate

C17H24N4O2 — CID 103817970

IUPACtert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1cccc(Cn2cccn2)c1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)19-10-9-18-15-7-4-6-14(12-15)13-21-11-5-8-20-21/h4-8,11-12,18H,9-10,13H2,1-3H3,(H,19,22)
InChIKeyGXFJIBVBVJPWEV-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.87
Rot. Bonds6

About tert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate

tert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate (PubChem CID 103817970) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate
PubChem CID103817970
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Nametert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1cccc(Cn2cccn2)c1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)19-10-9-18-15-7-4-6-14(12-15)13-21-11-5-8-20-21/h4-8,11-12,18H,9-10,13H2,1-3H3,(H,19,22)
InChIKeyGXFJIBVBVJPWEV-UHFFFAOYSA-N
XLogP2.87
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate (CID 103817970) is tert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1cccc(Cn2cccn2)c1.
What is the InChIKey of tert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate?
The InChIKey is GXFJIBVBVJPWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)19-10-9-18-15-7-4-6-14(12-15)13-21-11-5-8-20-21/h4-8,11-12,18H,9-10,13H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate?
tert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate has a molecular weight of 316.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate is sourced from PubChem (CID 103817970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).