1-(1-tert-butylpyrrolidin-3-yl)pyrazole-4-carbaldehyde

C12H19N3O — CID 105477924

IUPAC1-(1-tert-butylpyrrolidin-3-yl)pyrazole-4-carbaldehyde
SMILESCC(C)(C)N1CCC(n2cc(C=O)cn2)C1
InChIInChI=1S/C12H19N3O/c1-12(2,3)14-5-4-11(8-14)15-7-10(9-16)6-13-15/h6-7,9,11H,4-5,8H2,1-3H3
InChIKeyRLCBEFZYDZXDBA-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.74
Rot. Bonds2

About 1-(1-tert-butylpyrrolidin-3-yl)pyrazole-4-carbaldehyde

1-(1-tert-butylpyrrolidin-3-yl)pyrazole-4-carbaldehyde (PubChem CID 105477924) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(1-tert-butylpyrrolidin-3-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1-tert-butylpyrrolidin-3-yl)pyrazole-4-carbaldehyde
PubChem CID105477924
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name1-(1-tert-butylpyrrolidin-3-yl)pyrazole-4-carbaldehyde
SMILESCC(C)(C)N1CCC(n2cc(C=O)cn2)C1
InChIInChI=1S/C12H19N3O/c1-12(2,3)14-5-4-11(8-14)15-7-10(9-16)6-13-15/h6-7,9,11H,4-5,8H2,1-3H3
InChIKeyRLCBEFZYDZXDBA-UHFFFAOYSA-N
XLogP1.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.74
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-(1-tert-butylpyrrolidin-3-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(1-tert-butylpyrrolidin-3-yl)pyrazole-4-carbaldehyde (CID 105477924) is 1-(1-tert-butylpyrrolidin-3-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(1-tert-butylpyrrolidin-3-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(1-tert-butylpyrrolidin-3-yl)pyrazole-4-carbaldehyde is CC(C)(C)N1CCC(n2cc(C=O)cn2)C1.
What is the InChIKey of 1-(1-tert-butylpyrrolidin-3-yl)pyrazole-4-carbaldehyde?
The InChIKey is RLCBEFZYDZXDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-12(2,3)14-5-4-11(8-14)15-7-10(9-16)6-13-15/h6-7,9,11H,4-5,8H2,1-3H3.
What are the key properties of 1-(1-tert-butylpyrrolidin-3-yl)pyrazole-4-carbaldehyde?
1-(1-tert-butylpyrrolidin-3-yl)pyrazole-4-carbaldehyde has a molecular weight of 221.30 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrrolidin-3-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 105477924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).