1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carbaldehyde

C13H12N6O — CID 61265303

IUPAC1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carbaldehyde
SMILESCCn1cc(C=O)c(-c2cccc(-n3cnnn3)c2)n1
InChIInChI=1S/C13H12N6O/c1-2-18-7-11(8-20)13(15-18)10-4-3-5-12(6-10)19-9-14-16-17-19/h3-9H,2H2,1H3
InChIKeyHNMCHWAKHODDDJ-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.36
Rot. Bonds4

About 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carbaldehyde

1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carbaldehyde (PubChem CID 61265303) has the molecular formula C13H12N6O and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carbaldehyde
PubChem CID61265303
Molecular FormulaC13H12N6O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carbaldehyde
SMILESCCn1cc(C=O)c(-c2cccc(-n3cnnn3)c2)n1
InChIInChI=1S/C13H12N6O/c1-2-18-7-11(8-20)13(15-18)10-4-3-5-12(6-10)19-9-14-16-17-19/h3-9H,2H2,1H3
InChIKeyHNMCHWAKHODDDJ-UHFFFAOYSA-N
XLogP1.36
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(3-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde
CID 79820543
3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266481
1-(3-propylphenyl)tetrazole
CID 130450814
4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carbaldehyde
CID 62927731
1,3-bis(3-bromophenyl)pyrazole-4-carbaldehyde
CID 43542676
1-ethyl-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde
CID 61264154
4-(tetrazol-1-yl)benzaldehyde
CID 55266152
1-(3-isocyanatophenyl)tetrazole
CID 169352888
3-(3-bromophenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
CID 61414673
N-propyl-6-[3-(tetrazol-1-yl)phenyl]pyridazin-3-amine
CID 62203211
N-methyl-1-[5-[3-(tetrazol-1-yl)phenyl]-1,2-oxazol-4-yl]methanamine
CID 65239815
3-(tetrazol-1-yl)benzenesulfinic acid
CID 114287193

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carbaldehyde (CID 61265303) is 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carbaldehyde is CCn1cc(C=O)c(-c2cccc(-n3cnnn3)c2)n1.
What is the InChIKey of 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carbaldehyde?
The InChIKey is HNMCHWAKHODDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O/c1-2-18-7-11(8-20)13(15-18)10-4-3-5-12(6-10)19-9-14-16-17-19/h3-9H,2H2,1H3.
What are the key properties of 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carbaldehyde?
1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carbaldehyde has a molecular weight of 268.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 61265303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).