N-(2-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrazol-4-amine

C14H16N4O3 — CID 60507129

IUPACN-(2-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrazol-4-amine
SMILESO=[N+]([O-])c1ccccc1Nc1cnn(CC2CCCO2)c1
InChIInChI=1S/C14H16N4O3/c19-18(20)14-6-2-1-5-13(14)16-11-8-15-17(9-11)10-12-4-3-7-21-12/h1-2,5-6,8-9,12,16H,3-4,7,10H2
InChIKeyGFOAUWBFROOIGT-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.71
Rot. Bonds5

About N-(2-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrazol-4-amine

N-(2-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrazol-4-amine (PubChem CID 60507129) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-(2-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrazol-4-amine.

Molecular Properties

Compound NameN-(2-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrazol-4-amine
PubChem CID60507129
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-(2-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrazol-4-amine
SMILESO=[N+]([O-])c1ccccc1Nc1cnn(CC2CCCO2)c1
InChIInChI=1S/C14H16N4O3/c19-18(20)14-6-2-1-5-13(14)16-11-8-15-17(9-11)10-12-4-3-7-21-12/h1-2,5-6,8-9,12,16H,3-4,7,10H2
InChIKeyGFOAUWBFROOIGT-UHFFFAOYSA-N
XLogP2.71
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrazol-4-amine?
The IUPAC name of N-(2-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrazol-4-amine (CID 60507129) is N-(2-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrazol-4-amine.
What is the SMILES notation for N-(2-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrazol-4-amine?
The canonical SMILES for N-(2-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrazol-4-amine is O=[N+]([O-])c1ccccc1Nc1cnn(CC2CCCO2)c1.
What is the InChIKey of N-(2-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrazol-4-amine?
The InChIKey is GFOAUWBFROOIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-18(20)14-6-2-1-5-13(14)16-11-8-15-17(9-11)10-12-4-3-7-21-12/h1-2,5-6,8-9,12,16H,3-4,7,10H2.
What are the key properties of N-(2-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrazol-4-amine?
N-(2-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrazol-4-amine has a molecular weight of 288.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrazol-4-amine is sourced from PubChem (CID 60507129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).