tert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate

C17H24N4O2 — CID 75385179

IUPACtert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate
SMILESCc1[nH]ncc1CNc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24N4O2/c1-12-14(11-20-21-12)10-18-15-7-5-6-13(8-15)9-19-16(22)23-17(2,3)4/h5-8,11,18H,9-10H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyNHMDVBGYKHEQEM-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.35
Rot. Bonds5

About tert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate

tert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate (PubChem CID 75385179) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate
PubChem CID75385179
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Nametert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate
SMILESCc1[nH]ncc1CNc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24N4O2/c1-12-14(11-20-21-12)10-18-15-7-5-6-13(8-15)9-19-16(22)23-17(2,3)4/h5-8,11,18H,9-10H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyNHMDVBGYKHEQEM-UHFFFAOYSA-N
XLogP3.35
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate (CID 75385179) is tert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate is Cc1[nH]ncc1CNc1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate?
The InChIKey is NHMDVBGYKHEQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12-14(11-20-21-12)10-18-15-7-5-6-13(8-15)9-19-16(22)23-17(2,3)4/h5-8,11,18H,9-10H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of tert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate?
tert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate has a molecular weight of 316.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]methyl]carbamate is sourced from PubChem (CID 75385179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).