1-tert-butyl-3-cyclopropylpyrazole-5-carbaldehyde

C11H16N2O — CID 155977856

IUPAC1-tert-butyl-3-cyclopropylpyrazole-5-carbaldehyde
SMILESCC(C)(C)n1nc(C2CC2)cc1C=O
InChIInChI=1S/C11H16N2O/c1-11(2,3)13-9(7-14)6-10(12-13)8-4-5-8/h6-8H,4-5H2,1-3H3
InChIKeyPRVHSTGATYYVPB-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.33
Rot. Bonds2

About 1-tert-butyl-3-cyclopropylpyrazole-5-carbaldehyde

1-tert-butyl-3-cyclopropylpyrazole-5-carbaldehyde (PubChem CID 155977856) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-tert-butyl-3-cyclopropylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-3-cyclopropylpyrazole-5-carbaldehyde
PubChem CID155977856
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name1-tert-butyl-3-cyclopropylpyrazole-5-carbaldehyde
SMILESCC(C)(C)n1nc(C2CC2)cc1C=O
InChIInChI=1S/C11H16N2O/c1-11(2,3)13-9(7-14)6-10(12-13)8-4-5-8/h6-8H,4-5H2,1-3H3
InChIKeyPRVHSTGATYYVPB-UHFFFAOYSA-N
XLogP2.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
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 1-tert-butyl-3-cyclopropylpyrazole-5-carbaldehyde?
The IUPAC name of 1-tert-butyl-3-cyclopropylpyrazole-5-carbaldehyde (CID 155977856) is 1-tert-butyl-3-cyclopropylpyrazole-5-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-3-cyclopropylpyrazole-5-carbaldehyde?
The canonical SMILES for 1-tert-butyl-3-cyclopropylpyrazole-5-carbaldehyde is CC(C)(C)n1nc(C2CC2)cc1C=O.
What is the InChIKey of 1-tert-butyl-3-cyclopropylpyrazole-5-carbaldehyde?
The InChIKey is PRVHSTGATYYVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-11(2,3)13-9(7-14)6-10(12-13)8-4-5-8/h6-8H,4-5H2,1-3H3.
What are the key properties of 1-tert-butyl-3-cyclopropylpyrazole-5-carbaldehyde?
1-tert-butyl-3-cyclopropylpyrazole-5-carbaldehyde has a molecular weight of 192.26 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-cyclopropylpyrazole-5-carbaldehyde is sourced from PubChem (CID 155977856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).