1,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pyrazole-4-carbaldehyde

C10H16N2O2 — CID 29003540

IUPAC1,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(OC(C)(C)C)c1C=O
InChIInChI=1S/C10H16N2O2/c1-7-8(6-13)9(12(5)11-7)14-10(2,3)4/h6H,1-5H3
InChIKeyNHJOFHVDXSKPBQ-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds2

About 1,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pyrazole-4-carbaldehyde

1,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pyrazole-4-carbaldehyde (PubChem CID 29003540) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pyrazole-4-carbaldehyde
PubChem CID29003540
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name1,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(OC(C)(C)C)c1C=O
InChIInChI=1S/C10H16N2O2/c1-7-8(6-13)9(12(5)11-7)14-10(2,3)4/h6H,1-5H3
InChIKeyNHJOFHVDXSKPBQ-UHFFFAOYSA-N
XLogP1.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
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 1,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pyrazole-4-carbaldehyde (CID 29003540) is 1,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pyrazole-4-carbaldehyde is Cc1nn(C)c(OC(C)(C)C)c1C=O.
What is the InChIKey of 1,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pyrazole-4-carbaldehyde?
The InChIKey is NHJOFHVDXSKPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-7-8(6-13)9(12(5)11-7)14-10(2,3)4/h6H,1-5H3.
What are the key properties of 1,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pyrazole-4-carbaldehyde?
1,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pyrazole-4-carbaldehyde has a molecular weight of 196.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]pyrazole-4-carbaldehyde is sourced from PubChem (CID 29003540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).