tert-butyl N-[3-amino-2-(4-nitro-1H-pyrazol-5-yl)propyl]carbamate

C11H19N5O4 — CID 164663900

IUPACtert-butyl N-[3-amino-2-(4-nitro-1H-pyrazol-5-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CN)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O4/c1-11(2,3)20-10(17)13-5-7(4-12)9-8(16(18)19)6-14-15-9/h6-7H,4-5,12H2,1-3H3,(H,13,17)(H,14,15)
InChIKeyUDYDFBAQSMKMHO-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.88
Rot. Bonds5

About tert-butyl N-[3-amino-2-(4-nitro-1H-pyrazol-5-yl)propyl]carbamate

tert-butyl N-[3-amino-2-(4-nitro-1H-pyrazol-5-yl)propyl]carbamate (PubChem CID 164663900) has the molecular formula C11H19N5O4 and a molecular weight of 285.30 g/mol. Its IUPAC name is tert-butyl N-[3-amino-2-(4-nitro-1H-pyrazol-5-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-2-(4-nitro-1H-pyrazol-5-yl)propyl]carbamate
PubChem CID164663900
Molecular FormulaC11H19N5O4
Molecular Weight285.30 g/mol
Exact Mass285.14
IUPAC Nametert-butyl N-[3-amino-2-(4-nitro-1H-pyrazol-5-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CN)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O4/c1-11(2,3)20-10(17)13-5-7(4-12)9-8(16(18)19)6-14-15-9/h6-7H,4-5,12H2,1-3H3,(H,13,17)(H,14,15)
InChIKeyUDYDFBAQSMKMHO-UHFFFAOYSA-N
XLogP0.88
TPSA136.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.88
H-Bond Donors ≤ 53
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-[3-amino-2-(4-nitro-1H-pyrazol-5-yl)propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
tert-butyl N-[2-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 59312893
tert-butyl N-[2-(5-amino-1-methylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 86597875
tert-butyl N-[3-amino-2-(2-chlorophenyl)propyl]carbamate
CID 84730749
tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832499
tert-butyl N-(2-nitrophenyl)sulfanylcarbamate
CID 145201924
methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate
CID 162731209
tert-butyl N-(3-amino-2-iodopropyl)carbamate
CID 118190466
tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate
CID 10731418
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
tert-butyl N-[3-(3-nitro-4-pyridinyl)prop-1-en-2-yl]carbamate
CID 141133755
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate
CID 170833121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-2-(4-nitro-1H-pyrazol-5-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-amino-2-(4-nitro-1H-pyrazol-5-yl)propyl]carbamate (CID 164663900) is tert-butyl N-[3-amino-2-(4-nitro-1H-pyrazol-5-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-2-(4-nitro-1H-pyrazol-5-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-2-(4-nitro-1H-pyrazol-5-yl)propyl]carbamate is CC(C)(C)OC(=O)NCC(CN)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[3-amino-2-(4-nitro-1H-pyrazol-5-yl)propyl]carbamate?
The InChIKey is UDYDFBAQSMKMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O4/c1-11(2,3)20-10(17)13-5-7(4-12)9-8(16(18)19)6-14-15-9/h6-7H,4-5,12H2,1-3H3,(H,13,17)(H,14,15).
What are the key properties of tert-butyl N-[3-amino-2-(4-nitro-1H-pyrazol-5-yl)propyl]carbamate?
tert-butyl N-[3-amino-2-(4-nitro-1H-pyrazol-5-yl)propyl]carbamate has a molecular weight of 285.30 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-2-(4-nitro-1H-pyrazol-5-yl)propyl]carbamate is sourced from PubChem (CID 164663900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).