tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate

C17H22N4O4 — CID 59315135

IUPACtert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate
SMILESCN(Cc1cc([N+](=O)[O-])ccc1-c1cnn(C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22N4O4/c1-17(2,3)25-16(22)19(4)10-12-8-14(21(23)24)6-7-15(12)13-9-18-20(5)11-13/h6-9,11H,10H2,1-5H3
InChIKeyNLDQMCJIAQGRFW-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate

tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate (PubChem CID 59315135) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate
PubChem CID59315135
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Nametert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate
SMILESCN(Cc1cc([N+](=O)[O-])ccc1-c1cnn(C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22N4O4/c1-17(2,3)25-16(22)19(4)10-12-8-14(21(23)24)6-7-15(12)13-9-18-20(5)11-13/h6-9,11H,10H2,1-5H3
InChIKeyNLDQMCJIAQGRFW-UHFFFAOYSA-N
XLogP3.36
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]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-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate (CID 59315135) is tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate is CN(Cc1cc([N+](=O)[O-])ccc1-c1cnn(C)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate?
The InChIKey is NLDQMCJIAQGRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-17(2,3)25-16(22)19(4)10-12-8-14(21(23)24)6-7-15(12)13-9-18-20(5)11-13/h6-9,11H,10H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate?
tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate has a molecular weight of 346.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate is sourced from PubChem (CID 59315135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).