5-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde

C14H16N2O2 — CID 3312872

IUPAC5-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCCCCOc1ccc(-c2[nH]ncc2C=O)cc1
InChIInChI=1S/C14H16N2O2/c1-2-3-8-18-13-6-4-11(5-7-13)14-12(10-17)9-15-16-14/h4-7,9-10H,2-3,8H2,1H3,(H,15,16)
InChIKeyDJGWVBUFVDQWPI-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.07
Rot. Bonds6

About 5-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde

5-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 3312872) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde
PubChem CID3312872
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name5-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCCCCOc1ccc(-c2[nH]ncc2C=O)cc1
InChIInChI=1S/C14H16N2O2/c1-2-3-8-18-13-6-4-11(5-7-13)14-12(10-17)9-15-16-14/h4-7,9-10H,2-3,8H2,1H3,(H,15,16)
InChIKeyDJGWVBUFVDQWPI-UHFFFAOYSA-N
XLogP3.07
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde (CID 3312872) is 5-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde is CCCCOc1ccc(-c2[nH]ncc2C=O)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is DJGWVBUFVDQWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-3-8-18-13-6-4-11(5-7-13)14-12(10-17)9-15-16-14/h4-7,9-10H,2-3,8H2,1H3,(H,15,16).
What are the key properties of 5-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde?
5-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 244.29 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 3312872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).