5-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde

C9H8N2O2 — CID 9267898

IUPAC5-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde
SMILESCc1ccc(-c2[nH]ncc2C=O)o1
InChIInChI=1S/C9H8N2O2/c1-6-2-3-8(13-6)9-7(5-12)4-10-11-9/h2-5H,1H3,(H,10,11)
InChIKeyJWGODRWFMKXNGH-UHFFFAOYSA-N
MW176.18 g/mol
LogP1.79
Rot. Bonds2

About 5-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde

5-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde (PubChem CID 9267898) has the molecular formula C9H8N2O2 and a molecular weight of 176.18 g/mol. Its IUPAC name is 5-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde
PubChem CID9267898
Molecular FormulaC9H8N2O2
Molecular Weight176.18 g/mol
Exact Mass176.06
IUPAC Name5-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde
SMILESCc1ccc(-c2[nH]ncc2C=O)o1
InChIInChI=1S/C9H8N2O2/c1-6-2-3-8(13-6)9-7(5-12)4-10-11-9/h2-5H,1H3,(H,10,11)
InChIKeyJWGODRWFMKXNGH-UHFFFAOYSA-N
XLogP1.79
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde (CID 9267898) is 5-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde is Cc1ccc(-c2[nH]ncc2C=O)o1.
What is the InChIKey of 5-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is JWGODRWFMKXNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-6-2-3-8(13-6)9-7(5-12)4-10-11-9/h2-5H,1H3,(H,10,11).
What are the key properties of 5-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde?
5-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 176.18 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 9267898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).