3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile

C13H10BrN3O — CID 3610684

IUPAC3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(C=O)c(-c2ccccc2Br)n1
InChIInChI=1S/C13H10BrN3O/c14-12-5-2-1-4-11(12)13-10(9-18)8-17(16-13)7-3-6-15/h1-2,4-5,8-9H,3,7H2
InChIKeyWETMDVQMSRTUER-UHFFFAOYSA-N
MW304.15 g/mol
LogP3.04
Rot. Bonds4

About 3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile

3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile (PubChem CID 3610684) has the molecular formula C13H10BrN3O and a molecular weight of 304.15 g/mol. Its IUPAC name is 3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile
PubChem CID3610684
Molecular FormulaC13H10BrN3O
Molecular Weight304.15 g/mol
Exact Mass303.00
IUPAC Name3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(C=O)c(-c2ccccc2Br)n1
InChIInChI=1S/C13H10BrN3O/c14-12-5-2-1-4-11(12)13-10(9-18)8-17(16-13)7-3-6-15/h1-2,4-5,8-9H,3,7H2
InChIKeyWETMDVQMSRTUER-UHFFFAOYSA-N
XLogP3.04
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile (CID 3610684) is 3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile is N#CCCn1cc(C=O)c(-c2ccccc2Br)n1.
What is the InChIKey of 3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile?
The InChIKey is WETMDVQMSRTUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O/c14-12-5-2-1-4-11(12)13-10(9-18)8-17(16-13)7-3-6-15/h1-2,4-5,8-9H,3,7H2.
What are the key properties of 3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile?
3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile has a molecular weight of 304.15 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 3610684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).