tert-butyl N-[[3-[(1-methylpyrazol-4-yl)methylamino]phenyl]methyl]carbamate

C17H24N4O2 — CID 75385182

IUPACtert-butyl N-[[3-[(1-methylpyrazol-4-yl)methylamino]phenyl]methyl]carbamate
SMILESCn1cc(CNc2cccc(CNC(=O)OC(C)(C)C)c2)cn1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)19-9-13-6-5-7-15(8-13)18-10-14-11-20-21(4)12-14/h5-8,11-12,18H,9-10H2,1-4H3,(H,19,22)
InChIKeyCDEVEPAWUDXKMK-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl N-[[3-[(1-methylpyrazol-4-yl)methylamino]phenyl]methyl]carbamate

tert-butyl N-[[3-[(1-methylpyrazol-4-yl)methylamino]phenyl]methyl]carbamate (PubChem CID 75385182) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl N-[[3-[(1-methylpyrazol-4-yl)methylamino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(1-methylpyrazol-4-yl)methylamino]phenyl]methyl]carbamate
PubChem CID75385182
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nametert-butyl N-[[3-[(1-methylpyrazol-4-yl)methylamino]phenyl]methyl]carbamate
SMILESCn1cc(CNc2cccc(CNC(=O)OC(C)(C)C)c2)cn1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)19-9-13-6-5-7-15(8-13)18-10-14-11-20-21(4)12-14/h5-8,11-12,18H,9-10H2,1-4H3,(H,19,22)
InChIKeyCDEVEPAWUDXKMK-UHFFFAOYSA-N
XLogP3.06
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(1-methylpyrazol-4-yl)methylamino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(1-methylpyrazol-4-yl)methylamino]phenyl]methyl]carbamate (CID 75385182) is tert-butyl N-[[3-[(1-methylpyrazol-4-yl)methylamino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(1-methylpyrazol-4-yl)methylamino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(1-methylpyrazol-4-yl)methylamino]phenyl]methyl]carbamate is Cn1cc(CNc2cccc(CNC(=O)OC(C)(C)C)c2)cn1.
What is the InChIKey of tert-butyl N-[[3-[(1-methylpyrazol-4-yl)methylamino]phenyl]methyl]carbamate?
The InChIKey is CDEVEPAWUDXKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)19-9-13-6-5-7-15(8-13)18-10-14-11-20-21(4)12-14/h5-8,11-12,18H,9-10H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[[3-[(1-methylpyrazol-4-yl)methylamino]phenyl]methyl]carbamate?
tert-butyl N-[[3-[(1-methylpyrazol-4-yl)methylamino]phenyl]methyl]carbamate has a molecular weight of 316.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(1-methylpyrazol-4-yl)methylamino]phenyl]methyl]carbamate is sourced from PubChem (CID 75385182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).