tert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate

C16H22N4O2 — CID 123235376

IUPACtert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(-c2ccn[nH]2)c1N)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20(4)10-11-6-5-7-12(14(11)17)13-8-9-18-19-13/h5-9H,10,17H2,1-4H3,(H,18,19)
InChIKeyLUKOUYJAHBFDQH-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate (PubChem CID 123235376) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is tert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate
PubChem CID123235376
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nametert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(-c2ccn[nH]2)c1N)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20(4)10-11-6-5-7-12(14(11)17)13-8-9-18-19-13/h5-9H,10,17H2,1-4H3,(H,18,19)
InChIKeyLUKOUYJAHBFDQH-UHFFFAOYSA-N
XLogP3.03
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
tert-butyl N-methyl-N-[2-(1H-pyrazol-5-yl)ethyl]carbamate
CID 122492608
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate
CID 89133118
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate
CID 155686446
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-methylcarbamate
CID 164526047
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
tert-butyl N-methyl-N-[(5-nitroso-2-pyridin-4-ylphenyl)methyl]carbamate
CID 174916984
2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59799802
tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate
CID 59315399

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate (CID 123235376) is tert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate is CN(Cc1cccc(-c2ccn[nH]2)c1N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate?
The InChIKey is LUKOUYJAHBFDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20(4)10-11-6-5-7-12(14(11)17)13-8-9-18-19-13/h5-9H,10,17H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate has a molecular weight of 302.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 123235376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).