tert-butyl N-[1-(3-methoxypropyl)-4-nitropyrazol-3-yl]carbamate

C12H20N4O5 — CID 122610173

IUPACtert-butyl N-[1-(3-methoxypropyl)-4-nitropyrazol-3-yl]carbamate
SMILESCOCCCn1cc([N+](=O)[O-])c(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H20N4O5/c1-12(2,3)21-11(17)13-10-9(16(18)19)8-15(14-10)6-5-7-20-4/h8H,5-7H2,1-4H3,(H,13,14,17)
InChIKeyAZSMVHADAPEOTN-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.17
Rot. Bonds6

About tert-butyl N-[1-(3-methoxypropyl)-4-nitropyrazol-3-yl]carbamate

tert-butyl N-[1-(3-methoxypropyl)-4-nitropyrazol-3-yl]carbamate (PubChem CID 122610173) has the molecular formula C12H20N4O5 and a molecular weight of 300.32 g/mol. Its IUPAC name is tert-butyl N-[1-(3-methoxypropyl)-4-nitropyrazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-methoxypropyl)-4-nitropyrazol-3-yl]carbamate
PubChem CID122610173
Molecular FormulaC12H20N4O5
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Nametert-butyl N-[1-(3-methoxypropyl)-4-nitropyrazol-3-yl]carbamate
SMILESCOCCCn1cc([N+](=O)[O-])c(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H20N4O5/c1-12(2,3)21-11(17)13-10-9(16(18)19)8-15(14-10)6-5-7-20-4/h8H,5-7H2,1-4H3,(H,13,14,17)
InChIKeyAZSMVHADAPEOTN-UHFFFAOYSA-N
XLogP2.17
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(3-methoxypropyl)-4-nitropyrazol-3-yl]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-[1-(3-methoxypropyl)-4-nitropyrazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-methoxypropyl)-4-nitropyrazol-3-yl]carbamate (CID 122610173) is tert-butyl N-[1-(3-methoxypropyl)-4-nitropyrazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-methoxypropyl)-4-nitropyrazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-methoxypropyl)-4-nitropyrazol-3-yl]carbamate is COCCCn1cc([N+](=O)[O-])c(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[1-(3-methoxypropyl)-4-nitropyrazol-3-yl]carbamate?
The InChIKey is AZSMVHADAPEOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O5/c1-12(2,3)21-11(17)13-10-9(16(18)19)8-15(14-10)6-5-7-20-4/h8H,5-7H2,1-4H3,(H,13,14,17).
What are the key properties of tert-butyl N-[1-(3-methoxypropyl)-4-nitropyrazol-3-yl]carbamate?
tert-butyl N-[1-(3-methoxypropyl)-4-nitropyrazol-3-yl]carbamate has a molecular weight of 300.32 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-methoxypropyl)-4-nitropyrazol-3-yl]carbamate is sourced from PubChem (CID 122610173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).