5-tert-butyl-3-chloro-1H-pyrazole-4-carbaldehyde

C8H11ClN2O — CID 14449060

IUPAC5-tert-butyl-3-chloro-1H-pyrazole-4-carbaldehyde
SMILESCC(C)(C)c1[nH]nc(Cl)c1C=O
InChIInChI=1S/C8H11ClN2O/c1-8(2,3)6-5(4-12)7(9)11-10-6/h4H,1-3H3,(H,10,11)
InChIKeyOGVFXERPEJPLTF-UHFFFAOYSA-N
MW186.64 g/mol
LogP2.17
Rot. Bonds1

About 5-tert-butyl-3-chloro-1H-pyrazole-4-carbaldehyde

5-tert-butyl-3-chloro-1H-pyrazole-4-carbaldehyde (PubChem CID 14449060) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 5-tert-butyl-3-chloro-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-tert-butyl-3-chloro-1H-pyrazole-4-carbaldehyde
PubChem CID14449060
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name5-tert-butyl-3-chloro-1H-pyrazole-4-carbaldehyde
SMILESCC(C)(C)c1[nH]nc(Cl)c1C=O
InChIInChI=1S/C8H11ClN2O/c1-8(2,3)6-5(4-12)7(9)11-10-6/h4H,1-3H3,(H,10,11)
InChIKeyOGVFXERPEJPLTF-UHFFFAOYSA-N
XLogP2.17
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-chloro-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-tert-butyl-3-chloro-1H-pyrazole-4-carbaldehyde (CID 14449060) is 5-tert-butyl-3-chloro-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-tert-butyl-3-chloro-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-tert-butyl-3-chloro-1H-pyrazole-4-carbaldehyde is CC(C)(C)c1[nH]nc(Cl)c1C=O.
What is the InChIKey of 5-tert-butyl-3-chloro-1H-pyrazole-4-carbaldehyde?
The InChIKey is OGVFXERPEJPLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-8(2,3)6-5(4-12)7(9)11-10-6/h4H,1-3H3,(H,10,11).
What are the key properties of 5-tert-butyl-3-chloro-1H-pyrazole-4-carbaldehyde?
5-tert-butyl-3-chloro-1H-pyrazole-4-carbaldehyde has a molecular weight of 186.64 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-chloro-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 14449060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).