3-(1H-pyrazole-5-carbonyl)benzaldehyde

C11H8N2O2 — CID 142051838

IUPAC3-(1H-pyrazole-5-carbonyl)benzaldehyde
SMILESO=Cc1cccc(C(=O)c2ccn[nH]2)c1
InChIInChI=1S/C11H8N2O2/c14-7-8-2-1-3-9(6-8)11(15)10-4-5-12-13-10/h1-7H,(H,12,13)
InChIKeyHDKLAVSEHDNTOO-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.45
Rot. Bonds3

About 3-(1H-pyrazole-5-carbonyl)benzaldehyde

3-(1H-pyrazole-5-carbonyl)benzaldehyde (PubChem CID 142051838) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 3-(1H-pyrazole-5-carbonyl)benzaldehyde.

Molecular Properties

Compound Name3-(1H-pyrazole-5-carbonyl)benzaldehyde
PubChem CID142051838
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name3-(1H-pyrazole-5-carbonyl)benzaldehyde
SMILESO=Cc1cccc(C(=O)c2ccn[nH]2)c1
InChIInChI=1S/C11H8N2O2/c14-7-8-2-1-3-9(6-8)11(15)10-4-5-12-13-10/h1-7H,(H,12,13)
InChIKeyHDKLAVSEHDNTOO-UHFFFAOYSA-N
XLogP1.45
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-1H-pyrazole-4-carbaldehyde
CID 291816
3-(4-Fluorophenyl)-1H-pyrazole-4-carboxaldehyde
CID 605439
5-Phenyl-1H-pyrazole-3-carbaldehyde
CID 575563
1H-Indazole-5-carboxaldehyde
CID 21250644
5-(3-methylphenyl)-1H-pyrazole-4-carbaldehyde
CID 9430043
3-(3-fluorophenyl)-1H-pyrazole-4-carbaldehyde
CID 1417885
3-(4-Methylphenyl)-1H-pyrazole-4-carboxaldehyde
CID 2760667
(2E)-2-(1H-pyrazol-5-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 10513321
4-phenyl-1H-pyrazole-3-carbaldehyde
CID 22477867
3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde
CID 43121472
3-(4-ethylphenyl)-1H-pyrazole-4-carbaldehyde
CID 776527
Benzoylpyrazole
CID 240797

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazole-5-carbonyl)benzaldehyde?
The IUPAC name of 3-(1H-pyrazole-5-carbonyl)benzaldehyde (CID 142051838) is 3-(1H-pyrazole-5-carbonyl)benzaldehyde.
What is the SMILES notation for 3-(1H-pyrazole-5-carbonyl)benzaldehyde?
The canonical SMILES for 3-(1H-pyrazole-5-carbonyl)benzaldehyde is O=Cc1cccc(C(=O)c2ccn[nH]2)c1.
What is the InChIKey of 3-(1H-pyrazole-5-carbonyl)benzaldehyde?
The InChIKey is HDKLAVSEHDNTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c14-7-8-2-1-3-9(6-8)11(15)10-4-5-12-13-10/h1-7H,(H,12,13).
What are the key properties of 3-(1H-pyrazole-5-carbonyl)benzaldehyde?
3-(1H-pyrazole-5-carbonyl)benzaldehyde has a molecular weight of 200.20 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazole-5-carbonyl)benzaldehyde is sourced from PubChem (CID 142051838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).