N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1,3-dimethyl-4-nitropyrazol-5-amine

C16H18N4O2 — CID 133387488

IUPACN-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NC2C3CCc4ccccc4C32)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O2/c1-9-15(20(21)22)16(19(2)18-9)17-14-12-8-7-10-5-3-4-6-11(10)13(12)14/h3-6,12-14,17H,7-8H2,1-2H3
InChIKeySKZCEEPVWJISGE-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.78
Rot. Bonds3

About N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1,3-dimethyl-4-nitropyrazol-5-amine

N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 133387488) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID133387488
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC NameN-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NC2C3CCc4ccccc4C32)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O2/c1-9-15(20(21)22)16(19(2)18-9)17-14-12-8-7-10-5-3-4-6-11(10)13(12)14/h3-6,12-14,17H,7-8H2,1-2H3
InChIKeySKZCEEPVWJISGE-UHFFFAOYSA-N
XLogP2.78
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1,3-dimethyl-4-nitropyrazol-5-amine (CID 133387488) is N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NC2C3CCc4ccccc4C32)c1[N+](=O)[O-].
What is the InChIKey of N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is SKZCEEPVWJISGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-9-15(20(21)22)16(19(2)18-9)17-14-12-8-7-10-5-3-4-6-11(10)13(12)14/h3-6,12-14,17H,7-8H2,1-2H3.
What are the key properties of N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1,3-dimethyl-4-nitropyrazol-5-amine?
N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 298.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133387488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).