1-tert-butyl-5-chloro-3-ethylpyrazole-4-carbaldehyde

C10H15ClN2O — CID 43145614

IUPAC1-tert-butyl-5-chloro-3-ethylpyrazole-4-carbaldehyde
SMILESCCc1nn(C(C)(C)C)c(Cl)c1C=O
InChIInChI=1S/C10H15ClN2O/c1-5-8-7(6-14)9(11)13(12-8)10(2,3)4/h6H,5H2,1-4H3
InChIKeyRRTGLLDIUXMFEO-UHFFFAOYSA-N
MW214.70 g/mol
LogP2.67
Rot. Bonds2

About 1-tert-butyl-5-chloro-3-ethylpyrazole-4-carbaldehyde

1-tert-butyl-5-chloro-3-ethylpyrazole-4-carbaldehyde (PubChem CID 43145614) has the molecular formula C10H15ClN2O and a molecular weight of 214.70 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-3-ethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-3-ethylpyrazole-4-carbaldehyde
PubChem CID43145614
Molecular FormulaC10H15ClN2O
Molecular Weight214.70 g/mol
Exact Mass214.09
IUPAC Name1-tert-butyl-5-chloro-3-ethylpyrazole-4-carbaldehyde
SMILESCCc1nn(C(C)(C)C)c(Cl)c1C=O
InChIInChI=1S/C10H15ClN2O/c1-5-8-7(6-14)9(11)13(12-8)10(2,3)4/h6H,5H2,1-4H3
InChIKeyRRTGLLDIUXMFEO-UHFFFAOYSA-N
XLogP2.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.70
LogP ≤ 52.67
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-5-chloro-3-ethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-tert-butyl-5-chloro-3-ethylpyrazole-4-carbaldehyde (CID 43145614) is 1-tert-butyl-5-chloro-3-ethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-5-chloro-3-ethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-tert-butyl-5-chloro-3-ethylpyrazole-4-carbaldehyde is CCc1nn(C(C)(C)C)c(Cl)c1C=O.
What is the InChIKey of 1-tert-butyl-5-chloro-3-ethylpyrazole-4-carbaldehyde?
The InChIKey is RRTGLLDIUXMFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O/c1-5-8-7(6-14)9(11)13(12-8)10(2,3)4/h6H,5H2,1-4H3.
What are the key properties of 1-tert-butyl-5-chloro-3-ethylpyrazole-4-carbaldehyde?
1-tert-butyl-5-chloro-3-ethylpyrazole-4-carbaldehyde has a molecular weight of 214.70 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-3-ethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43145614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).