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

C18H24N4O3 — CID 71937496

IUPAC1,3-dimethyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-4-nitropyrazol-5-amine
SMILESCc1ccccc1C1(CNc2c([N+](=O)[O-])c(C)nn2C)CCOCC1
InChIInChI=1S/C18H24N4O3/c1-13-6-4-5-7-15(13)18(8-10-25-11-9-18)12-19-17-16(22(23)24)14(2)20-21(17)3/h4-7,19H,8-12H2,1-3H3
InChIKeyIEFMCEVSBCGWFK-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.11
Rot. Bonds5

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

1,3-dimethyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-4-nitropyrazol-5-amine (PubChem CID 71937496) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1,3-dimethyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-4-nitropyrazol-5-amine
PubChem CID71937496
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name1,3-dimethyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-4-nitropyrazol-5-amine
SMILESCc1ccccc1C1(CNc2c([N+](=O)[O-])c(C)nn2C)CCOCC1
InChIInChI=1S/C18H24N4O3/c1-13-6-4-5-7-15(13)18(8-10-25-11-9-18)12-19-17-16(22(23)24)14(2)20-21(17)3/h4-7,19H,8-12H2,1-3H3
InChIKeyIEFMCEVSBCGWFK-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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 1,3-dimethyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-4-nitropyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-4-nitropyrazol-5-amine (CID 71937496) is 1,3-dimethyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-4-nitropyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-4-nitropyrazol-5-amine is Cc1ccccc1C1(CNc2c([N+](=O)[O-])c(C)nn2C)CCOCC1.
What is the InChIKey of 1,3-dimethyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-4-nitropyrazol-5-amine?
The InChIKey is IEFMCEVSBCGWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-13-6-4-5-7-15(13)18(8-10-25-11-9-18)12-19-17-16(22(23)24)14(2)20-21(17)3/h4-7,19H,8-12H2,1-3H3.
What are the key properties of 1,3-dimethyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-4-nitropyrazol-5-amine?
1,3-dimethyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-4-nitropyrazol-5-amine has a molecular weight of 344.42 g/mol, XLogP of 3.11, 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-[[4-(2-methylphenyl)oxan-4-yl]methyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 71937496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).