1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)-4-nitropyrazol-5-amine

C13H14N4O3 — CID 104524418

IUPAC1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)-4-nitropyrazol-5-amine
SMILESCC1COc2ccccc2C1n1ncc([N+](=O)[O-])c1N
InChIInChI=1S/C13H14N4O3/c1-8-7-20-11-5-3-2-4-9(11)12(8)16-13(14)10(6-15-16)17(18)19/h2-6,8,12H,7,14H2,1H3
InChIKeyNICZURWXNBLWDO-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.99
Rot. Bonds2

About 1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)-4-nitropyrazol-5-amine

1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)-4-nitropyrazol-5-amine (PubChem CID 104524418) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)-4-nitropyrazol-5-amine
PubChem CID104524418
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)-4-nitropyrazol-5-amine
SMILESCC1COc2ccccc2C1n1ncc([N+](=O)[O-])c1N
InChIInChI=1S/C13H14N4O3/c1-8-7-20-11-5-3-2-4-9(11)12(8)16-13(14)10(6-15-16)17(18)19/h2-6,8,12H,7,14H2,1H3
InChIKeyNICZURWXNBLWDO-UHFFFAOYSA-N
XLogP1.99
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.99
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-methyl-3,4-dihydro-2H-chromen-4-yl)-4-nitropyrazol-5-amine?
The IUPAC name of 1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)-4-nitropyrazol-5-amine (CID 104524418) is 1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)-4-nitropyrazol-5-amine.
What is the SMILES notation for 1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)-4-nitropyrazol-5-amine?
The canonical SMILES for 1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)-4-nitropyrazol-5-amine is CC1COc2ccccc2C1n1ncc([N+](=O)[O-])c1N.
What is the InChIKey of 1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)-4-nitropyrazol-5-amine?
The InChIKey is NICZURWXNBLWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-7-20-11-5-3-2-4-9(11)12(8)16-13(14)10(6-15-16)17(18)19/h2-6,8,12H,7,14H2,1H3.
What are the key properties of 1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)-4-nitropyrazol-5-amine?
1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)-4-nitropyrazol-5-amine has a molecular weight of 274.28 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)-4-nitropyrazol-5-amine is sourced from PubChem (CID 104524418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).