3-bromo-5-nitro-N-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)pyridin-4-amine

C12H9BrN6O2 — CID 133440137

IUPAC3-bromo-5-nitro-N-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1cncc(Br)c1NCc1ccnc2ccnn12
InChIInChI=1S/C12H9BrN6O2/c13-9-6-14-7-10(19(20)21)12(9)16-5-8-1-3-15-11-2-4-17-18(8)11/h1-4,6-7H,5H2,(H,14,16)
InChIKeyPSUQQQRDLWKNIC-UHFFFAOYSA-N
MW349.15 g/mol
LogP2.41
Rot. Bonds4

About 3-bromo-5-nitro-N-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)pyridin-4-amine

3-bromo-5-nitro-N-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)pyridin-4-amine (PubChem CID 133440137) has the molecular formula C12H9BrN6O2 and a molecular weight of 349.15 g/mol. Its IUPAC name is 3-bromo-5-nitro-N-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)pyridin-4-amine.

Molecular Properties

Compound Name3-bromo-5-nitro-N-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)pyridin-4-amine
PubChem CID133440137
Molecular FormulaC12H9BrN6O2
Molecular Weight349.15 g/mol
Exact Mass348.00
IUPAC Name3-bromo-5-nitro-N-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1cncc(Br)c1NCc1ccnc2ccnn12
InChIInChI=1S/C12H9BrN6O2/c13-9-6-14-7-10(19(20)21)12(9)16-5-8-1-3-15-11-2-4-17-18(8)11/h1-4,6-7H,5H2,(H,14,16)
InChIKeyPSUQQQRDLWKNIC-UHFFFAOYSA-N
XLogP2.41
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-bromo-5-nitro-N-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)pyridin-4-amine?
The IUPAC name of 3-bromo-5-nitro-N-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)pyridin-4-amine (CID 133440137) is 3-bromo-5-nitro-N-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)pyridin-4-amine.
What is the SMILES notation for 3-bromo-5-nitro-N-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)pyridin-4-amine?
The canonical SMILES for 3-bromo-5-nitro-N-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)pyridin-4-amine is O=[N+]([O-])c1cncc(Br)c1NCc1ccnc2ccnn12.
What is the InChIKey of 3-bromo-5-nitro-N-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)pyridin-4-amine?
The InChIKey is PSUQQQRDLWKNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN6O2/c13-9-6-14-7-10(19(20)21)12(9)16-5-8-1-3-15-11-2-4-17-18(8)11/h1-4,6-7H,5H2,(H,14,16).
What are the key properties of 3-bromo-5-nitro-N-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)pyridin-4-amine?
3-bromo-5-nitro-N-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)pyridin-4-amine has a molecular weight of 349.15 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-N-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)pyridin-4-amine is sourced from PubChem (CID 133440137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).