3-bromo-5-(4-chlorophenyl)-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C18H13BrClN5O — CID 10002816

IUPAC3-bromo-5-(4-chlorophenyl)-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILES[O-][n+]1ccc(CNc2cc(-c3ccc(Cl)cc3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C18H13BrClN5O/c19-15-11-22-25-17(21-10-12-5-7-24(26)8-6-12)9-16(23-18(15)25)13-1-3-14(20)4-2-13/h1-9,11,21H,10H2
InChIKeyBJMITLBUZBDIHA-UHFFFAOYSA-N
MW430.69 g/mol
LogP4.06
Rot. Bonds4

About 3-bromo-5-(4-chlorophenyl)-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(4-chlorophenyl)-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 10002816) has the molecular formula C18H13BrClN5O and a molecular weight of 430.69 g/mol. Its IUPAC name is 3-bromo-5-(4-chlorophenyl)-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(4-chlorophenyl)-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID10002816
Molecular FormulaC18H13BrClN5O
Molecular Weight430.69 g/mol
Exact Mass429.00
IUPAC Name3-bromo-5-(4-chlorophenyl)-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILES[O-][n+]1ccc(CNc2cc(-c3ccc(Cl)cc3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C18H13BrClN5O/c19-15-11-22-25-17(21-10-12-5-7-24(26)8-6-12)9-16(23-18(15)25)13-1-3-14(20)4-2-13/h1-9,11,21H,10H2
InChIKeyBJMITLBUZBDIHA-UHFFFAOYSA-N
XLogP4.06
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.69
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-chlorophenyl)-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(4-chlorophenyl)-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 10002816) is 3-bromo-5-(4-chlorophenyl)-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(4-chlorophenyl)-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(4-chlorophenyl)-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is [O-][n+]1ccc(CNc2cc(-c3ccc(Cl)cc3)nc3c(Br)cnn23)cc1.
What is the InChIKey of 3-bromo-5-(4-chlorophenyl)-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is BJMITLBUZBDIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN5O/c19-15-11-22-25-17(21-10-12-5-7-24(26)8-6-12)9-16(23-18(15)25)13-1-3-14(20)4-2-13/h1-9,11,21H,10H2.
What are the key properties of 3-bromo-5-(4-chlorophenyl)-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(4-chlorophenyl)-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 430.69 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-chlorophenyl)-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 10002816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).