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

C14H12BrN5O — CID 65347639

IUPAC1-(5-bromo-2-pyridinyl)-3-(1,3-dimethylpyrazol-4-yl)pyrazole-4-carbaldehyde
SMILESCc1nn(C)cc1-c1nn(-c2ccc(Br)cn2)cc1C=O
InChIInChI=1S/C14H12BrN5O/c1-9-12(7-19(2)17-9)14-10(8-21)6-20(18-14)13-4-3-11(15)5-16-13/h3-8H,1-2H3
InChIKeyUSEAKEMZEVUMSK-UHFFFAOYSA-N
MW346.19 g/mol
LogP2.55
Rot. Bonds3

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

1-(5-bromo-2-pyridinyl)-3-(1,3-dimethylpyrazol-4-yl)pyrazole-4-carbaldehyde (PubChem CID 65347639) has the molecular formula C14H12BrN5O and a molecular weight of 346.19 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(1,3-dimethylpyrazol-4-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(1,3-dimethylpyrazol-4-yl)pyrazole-4-carbaldehyde
PubChem CID65347639
Molecular FormulaC14H12BrN5O
Molecular Weight346.19 g/mol
Exact Mass345.02
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(1,3-dimethylpyrazol-4-yl)pyrazole-4-carbaldehyde
SMILESCc1nn(C)cc1-c1nn(-c2ccc(Br)cn2)cc1C=O
InChIInChI=1S/C14H12BrN5O/c1-9-12(7-19(2)17-9)14-10(8-21)6-20(18-14)13-4-3-11(15)5-16-13/h3-8H,1-2H3
InChIKeyUSEAKEMZEVUMSK-UHFFFAOYSA-N
XLogP2.55
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 52.55
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-(1,3-dimethylpyrazol-4-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(1,3-dimethylpyrazol-4-yl)pyrazole-4-carbaldehyde (CID 65347639) is 1-(5-bromo-2-pyridinyl)-3-(1,3-dimethylpyrazol-4-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(1,3-dimethylpyrazol-4-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(1,3-dimethylpyrazol-4-yl)pyrazole-4-carbaldehyde is Cc1nn(C)cc1-c1nn(-c2ccc(Br)cn2)cc1C=O.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(1,3-dimethylpyrazol-4-yl)pyrazole-4-carbaldehyde?
The InChIKey is USEAKEMZEVUMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O/c1-9-12(7-19(2)17-9)14-10(8-21)6-20(18-14)13-4-3-11(15)5-16-13/h3-8H,1-2H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(1,3-dimethylpyrazol-4-yl)pyrazole-4-carbaldehyde?
1-(5-bromo-2-pyridinyl)-3-(1,3-dimethylpyrazol-4-yl)pyrazole-4-carbaldehyde has a molecular weight of 346.19 g/mol, XLogP of 2.55, 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-(1,3-dimethylpyrazol-4-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 65347639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).