4-fluoro-1-(2-morpholin-4-yl-5-nitro-4-pyridinyl)pyrazol-5-amine

C12H13FN6O3 — CID 171069173

IUPAC4-fluoro-1-(2-morpholin-4-yl-5-nitro-4-pyridinyl)pyrazol-5-amine
SMILESNc1c(F)cnn1-c1cc(N2CCOCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN6O3/c13-8-6-16-18(12(8)14)9-5-11(15-7-10(9)19(20)21)17-1-3-22-4-2-17/h5-7H,1-4,14H2
InChIKeyRPXCXMRDAMSMBF-UHFFFAOYSA-N
MW308.27 g/mol
LogP0.73
Rot. Bonds3

About 4-fluoro-1-(2-morpholin-4-yl-5-nitro-4-pyridinyl)pyrazol-5-amine

4-fluoro-1-(2-morpholin-4-yl-5-nitro-4-pyridinyl)pyrazol-5-amine (PubChem CID 171069173) has the molecular formula C12H13FN6O3 and a molecular weight of 308.27 g/mol. Its IUPAC name is 4-fluoro-1-(2-morpholin-4-yl-5-nitro-4-pyridinyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-fluoro-1-(2-morpholin-4-yl-5-nitro-4-pyridinyl)pyrazol-5-amine
PubChem CID171069173
Molecular FormulaC12H13FN6O3
Molecular Weight308.27 g/mol
Exact Mass308.10
IUPAC Name4-fluoro-1-(2-morpholin-4-yl-5-nitro-4-pyridinyl)pyrazol-5-amine
SMILESNc1c(F)cnn1-c1cc(N2CCOCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN6O3/c13-8-6-16-18(12(8)14)9-5-11(15-7-10(9)19(20)21)17-1-3-22-4-2-17/h5-7H,1-4,14H2
InChIKeyRPXCXMRDAMSMBF-UHFFFAOYSA-N
XLogP0.73
TPSA112.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-fluoro-1-(2-morpholin-4-yl-5-nitro-4-pyridinyl)pyrazol-5-amine?
The IUPAC name of 4-fluoro-1-(2-morpholin-4-yl-5-nitro-4-pyridinyl)pyrazol-5-amine (CID 171069173) is 4-fluoro-1-(2-morpholin-4-yl-5-nitro-4-pyridinyl)pyrazol-5-amine.
What is the SMILES notation for 4-fluoro-1-(2-morpholin-4-yl-5-nitro-4-pyridinyl)pyrazol-5-amine?
The canonical SMILES for 4-fluoro-1-(2-morpholin-4-yl-5-nitro-4-pyridinyl)pyrazol-5-amine is Nc1c(F)cnn1-c1cc(N2CCOCC2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-1-(2-morpholin-4-yl-5-nitro-4-pyridinyl)pyrazol-5-amine?
The InChIKey is RPXCXMRDAMSMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN6O3/c13-8-6-16-18(12(8)14)9-5-11(15-7-10(9)19(20)21)17-1-3-22-4-2-17/h5-7H,1-4,14H2.
What are the key properties of 4-fluoro-1-(2-morpholin-4-yl-5-nitro-4-pyridinyl)pyrazol-5-amine?
4-fluoro-1-(2-morpholin-4-yl-5-nitro-4-pyridinyl)pyrazol-5-amine has a molecular weight of 308.27 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(2-morpholin-4-yl-5-nitro-4-pyridinyl)pyrazol-5-amine is sourced from PubChem (CID 171069173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).