1-(5-bromo-2-pyridinyl)-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde

C13H10BrN5O — CID 65347690

IUPAC1-(5-bromo-2-pyridinyl)-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde
SMILESCn1cc(-c2nn(-c3ccc(Br)cn3)cc2C=O)cn1
InChIInChI=1S/C13H10BrN5O/c1-18-6-9(4-16-18)13-10(8-20)7-19(17-13)12-3-2-11(14)5-15-12/h2-8H,1H3
InChIKeyQGDDQIYVRZYLBC-UHFFFAOYSA-N
MW332.16 g/mol
LogP2.24
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde

1-(5-bromo-2-pyridinyl)-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde (PubChem CID 65347690) has the molecular formula C13H10BrN5O and a molecular weight of 332.16 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde
PubChem CID65347690
Molecular FormulaC13H10BrN5O
Molecular Weight332.16 g/mol
Exact Mass331.01
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde
SMILESCn1cc(-c2nn(-c3ccc(Br)cn3)cc2C=O)cn1
InChIInChI=1S/C13H10BrN5O/c1-18-6-9(4-16-18)13-10(8-20)7-19(17-13)12-3-2-11(14)5-15-12/h2-8H,1H3
InChIKeyQGDDQIYVRZYLBC-UHFFFAOYSA-N
XLogP2.24
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde (CID 65347690) is 1-(5-bromo-2-pyridinyl)-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde is Cn1cc(-c2nn(-c3ccc(Br)cn3)cc2C=O)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde?
The InChIKey is QGDDQIYVRZYLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5O/c1-18-6-9(4-16-18)13-10(8-20)7-19(17-13)12-3-2-11(14)5-15-12/h2-8H,1H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde?
1-(5-bromo-2-pyridinyl)-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde has a molecular weight of 332.16 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 65347690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).