N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine

C15H17FN4O3 — CID 56818722

IUPACN-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NC2CCCOc3ccc(F)cc32)c1[N+](=O)[O-]
InChIInChI=1S/C15H17FN4O3/c1-9-14(20(21)22)15(19(2)18-9)17-12-4-3-7-23-13-6-5-10(16)8-11(12)13/h5-6,8,12,17H,3-4,7H2,1-2H3
InChIKeyROHAXIOLRGNBTE-UHFFFAOYSA-N
MW320.32 g/mol
LogP3.10
Rot. Bonds3

About N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine

N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 56818722) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID56818722
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC NameN-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NC2CCCOc3ccc(F)cc32)c1[N+](=O)[O-]
InChIInChI=1S/C15H17FN4O3/c1-9-14(20(21)22)15(19(2)18-9)17-12-4-3-7-23-13-6-5-10(16)8-11(12)13/h5-6,8,12,17H,3-4,7H2,1-2H3
InChIKeyROHAXIOLRGNBTE-UHFFFAOYSA-N
XLogP3.10
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 53.10
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 N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine (CID 56818722) is N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NC2CCCOc3ccc(F)cc32)c1[N+](=O)[O-].
What is the InChIKey of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is ROHAXIOLRGNBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3/c1-9-14(20(21)22)15(19(2)18-9)17-12-4-3-7-23-13-6-5-10(16)8-11(12)13/h5-6,8,12,17H,3-4,7H2,1-2H3.
What are the key properties of N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine?
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 320.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 56818722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).