1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine

C18H24N4O3 — CID 133332154

IUPAC1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine
SMILESCc1ccc(C2OCCCC2CNc2c([N+](=O)[O-])c(C)nn2C)cc1
InChIInChI=1S/C18H24N4O3/c1-12-6-8-14(9-7-12)17-15(5-4-10-25-17)11-19-18-16(22(23)24)13(2)20-21(18)3/h6-9,15,17,19H,4-5,10-11H2,1-3H3
InChIKeyLYWHEBJVBQIWJI-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.52
Rot. Bonds5

About 1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine

1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine (PubChem CID 133332154) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine
PubChem CID133332154
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine
SMILESCc1ccc(C2OCCCC2CNc2c([N+](=O)[O-])c(C)nn2C)cc1
InChIInChI=1S/C18H24N4O3/c1-12-6-8-14(9-7-12)17-15(5-4-10-25-17)11-19-18-16(22(23)24)13(2)20-21(18)3/h6-9,15,17,19H,4-5,10-11H2,1-3H3
InChIKeyLYWHEBJVBQIWJI-UHFFFAOYSA-N
XLogP3.52
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.52
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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Related Compounds

1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine
CID 47983510
N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133308975
1,3-dimethyl-4-nitro-N-(oxolan-2-ylmethyl)pyrazol-5-amine
CID 43554263
1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 43533042
2,6-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]pyrimidin-4-amine
CID 133332206
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111620452
N-[(4-ethylcyclohexyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 60972503
1,3-dimethyl-4-nitro-N-(pyridazin-3-ylmethyl)pyrazol-5-amine
CID 106832693
3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine
CID 66028676
1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111620282
6-chloro-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]pyrazin-2-amine
CID 133332203
N-[(4-ethylmorpholin-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 115619052

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine (CID 133332154) is 1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine is Cc1ccc(C2OCCCC2CNc2c([N+](=O)[O-])c(C)nn2C)cc1.
What is the InChIKey of 1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine?
The InChIKey is LYWHEBJVBQIWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-12-6-8-14(9-7-12)17-15(5-4-10-25-17)11-19-18-16(22(23)24)13(2)20-21(18)3/h6-9,15,17,19H,4-5,10-11H2,1-3H3.
What are the key properties of 1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine?
1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine has a molecular weight of 344.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 133332154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).