3-(furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazole-4-carbaldehyde

C16H14N2O2 — CID 63275337

IUPAC3-(furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazole-4-carbaldehyde
SMILESCc1cccc(Cn2cc(C=O)c(-c3ccco3)n2)c1
InChIInChI=1S/C16H14N2O2/c1-12-4-2-5-13(8-12)9-18-10-14(11-19)16(17-18)15-6-3-7-20-15/h2-8,10-11H,9H2,1H3
InChIKeyJCTNIVOOYILRJY-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.31
Rot. Bonds4

About 3-(furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazole-4-carbaldehyde

3-(furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazole-4-carbaldehyde (PubChem CID 63275337) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazole-4-carbaldehyde
PubChem CID63275337
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name3-(furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazole-4-carbaldehyde
SMILESCc1cccc(Cn2cc(C=O)c(-c3ccco3)n2)c1
InChIInChI=1S/C16H14N2O2/c1-12-4-2-5-13(8-12)9-18-10-14(11-19)16(17-18)15-6-3-7-20-15/h2-8,10-11H,9H2,1H3
InChIKeyJCTNIVOOYILRJY-UHFFFAOYSA-N
XLogP3.31
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.31
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-(furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazole-4-carbaldehyde?
The IUPAC name of 3-(furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazole-4-carbaldehyde (CID 63275337) is 3-(furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazole-4-carbaldehyde is Cc1cccc(Cn2cc(C=O)c(-c3ccco3)n2)c1.
What is the InChIKey of 3-(furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazole-4-carbaldehyde?
The InChIKey is JCTNIVOOYILRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-12-4-2-5-13(8-12)9-18-10-14(11-19)16(17-18)15-6-3-7-20-15/h2-8,10-11H,9H2,1H3.
What are the key properties of 3-(furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazole-4-carbaldehyde?
3-(furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazole-4-carbaldehyde has a molecular weight of 266.30 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 63275337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).