1-methyl-5-phenoxy-3-propan-2-ylpyrazole-4-carbaldehyde

C14H16N2O2 — CID 86155316

IUPAC1-methyl-5-phenoxy-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1nn(C)c(Oc2ccccc2)c1C=O
InChIInChI=1S/C14H16N2O2/c1-10(2)13-12(9-17)14(16(3)15-13)18-11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyYJEORBFSUZNDIK-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.15
Rot. Bonds4

About 1-methyl-5-phenoxy-3-propan-2-ylpyrazole-4-carbaldehyde

1-methyl-5-phenoxy-3-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 86155316) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-methyl-5-phenoxy-3-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-5-phenoxy-3-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID86155316
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-methyl-5-phenoxy-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1nn(C)c(Oc2ccccc2)c1C=O
InChIInChI=1S/C14H16N2O2/c1-10(2)13-12(9-17)14(16(3)15-13)18-11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyYJEORBFSUZNDIK-UHFFFAOYSA-N
XLogP3.15
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.15
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 1-methyl-5-phenoxy-3-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-methyl-5-phenoxy-3-propan-2-ylpyrazole-4-carbaldehyde (CID 86155316) is 1-methyl-5-phenoxy-3-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-methyl-5-phenoxy-3-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-methyl-5-phenoxy-3-propan-2-ylpyrazole-4-carbaldehyde is CC(C)c1nn(C)c(Oc2ccccc2)c1C=O.
What is the InChIKey of 1-methyl-5-phenoxy-3-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is YJEORBFSUZNDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10(2)13-12(9-17)14(16(3)15-13)18-11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of 1-methyl-5-phenoxy-3-propan-2-ylpyrazole-4-carbaldehyde?
1-methyl-5-phenoxy-3-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 244.29 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenoxy-3-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 86155316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).