N-(3-nitrophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C14H14N6O2 — CID 175980134

IUPACN-(3-nitrophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC(C)c1cnn2c(Nc3cccc([N+](=O)[O-])c3)ncnc12
InChIInChI=1S/C14H14N6O2/c1-9(2)12-7-17-19-13(12)15-8-16-14(19)18-10-4-3-5-11(6-10)20(21)22/h3-9H,1-2H3,(H,15,16,18)
InChIKeyLPBNABKVURCERJ-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.90
Rot. Bonds4

About N-(3-nitrophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

N-(3-nitrophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 175980134) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is N-(3-nitrophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound NameN-(3-nitrophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID175980134
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC NameN-(3-nitrophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC(C)c1cnn2c(Nc3cccc([N+](=O)[O-])c3)ncnc12
InChIInChI=1S/C14H14N6O2/c1-9(2)12-7-17-19-13(12)15-8-16-14(19)18-10-4-3-5-11(6-10)20(21)22/h3-9H,1-2H3,(H,15,16,18)
InChIKeyLPBNABKVURCERJ-UHFFFAOYSA-N
XLogP2.90
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23495274
(8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)urea
CID 153239153
1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 170358091
4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23484007
4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 174347191
4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532492
5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408
(2R)-2-(3-nitroanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 9274223
N-(3-nitrophenyl)quinazolin-4-amine;hydrochloride
CID 2789328
N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-nitroaniline
CID 83117361
5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
CID 171352788
5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine
CID 170777288

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of N-(3-nitrophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 175980134) is N-(3-nitrophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for N-(3-nitrophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for N-(3-nitrophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is CC(C)c1cnn2c(Nc3cccc([N+](=O)[O-])c3)ncnc12.
What is the InChIKey of N-(3-nitrophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is LPBNABKVURCERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2/c1-9(2)12-7-17-19-13(12)15-8-16-14(19)18-10-4-3-5-11(6-10)20(21)22/h3-9H,1-2H3,(H,15,16,18).
What are the key properties of N-(3-nitrophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
N-(3-nitrophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 298.31 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 175980134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).