5-nitro-N-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine

C8H12N4O3 — CID 82238079

IUPAC5-nitro-N-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine
SMILESO=[N+]([O-])c1[nH]ncc1NCC1CCCO1
InChIInChI=1S/C8H12N4O3/c13-12(14)8-7(5-10-11-8)9-4-6-2-1-3-15-6/h5-6,9H,1-4H2,(H,10,11)
InChIKeyLWQFVNYVYWAOQL-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.91
Rot. Bonds4

About 5-nitro-N-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine

5-nitro-N-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine (PubChem CID 82238079) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 5-nitro-N-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine.

Molecular Properties

Compound Name5-nitro-N-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine
PubChem CID82238079
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name5-nitro-N-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine
SMILESO=[N+]([O-])c1[nH]ncc1NCC1CCCO1
InChIInChI=1S/C8H12N4O3/c13-12(14)8-7(5-10-11-8)9-4-6-2-1-3-15-6/h5-6,9H,1-4H2,(H,10,11)
InChIKeyLWQFVNYVYWAOQL-UHFFFAOYSA-N
XLogP0.91
TPSA93.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-N-[2-(oxolan-2-yl)ethyl]-1H-pyrazol-4-amine
CID 114988277
2-nitro-N-(oxolan-2-ylmethyl)pyridin-3-amine
CID 115585307
5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 61145596
5-chloro-4-(oxan-2-ylmethylamino)-1H-pyridazin-6-one
CID 47407222
N-cyclopropyl-N'-(5-nitro-1H-pyrazol-4-yl)ethane-1,2-diamine
CID 115001791
5-nitro-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine
CID 102770422
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
4-methyl-5-nitro-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 79173840
3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
CID 102714226
6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one
CID 135932392

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine?
The IUPAC name of 5-nitro-N-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine (CID 82238079) is 5-nitro-N-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine.
What is the SMILES notation for 5-nitro-N-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine?
The canonical SMILES for 5-nitro-N-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine is O=[N+]([O-])c1[nH]ncc1NCC1CCCO1.
What is the InChIKey of 5-nitro-N-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine?
The InChIKey is LWQFVNYVYWAOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c13-12(14)8-7(5-10-11-8)9-4-6-2-1-3-15-6/h5-6,9H,1-4H2,(H,10,11).
What are the key properties of 5-nitro-N-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine?
5-nitro-N-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine has a molecular weight of 212.21 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine is sourced from PubChem (CID 82238079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).