5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde

C9H13ClN2O — CID 83908379

IUPAC5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde
SMILESCn1nc(C(C)(C)C)c(Cl)c1C=O
InChIInChI=1S/C9H13ClN2O/c1-9(2,3)8-7(10)6(5-13)12(4)11-8/h5H,1-4H3
InChIKeyGPWXWOXKVMQVLG-UHFFFAOYSA-N
MW200.67 g/mol
LogP2.18
Rot. Bonds1

About 5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde

5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde (PubChem CID 83908379) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde
PubChem CID83908379
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde
SMILESCn1nc(C(C)(C)C)c(Cl)c1C=O
InChIInChI=1S/C9H13ClN2O/c1-9(2,3)8-7(10)6(5-13)12(4)11-8/h5H,1-4H3
InChIKeyGPWXWOXKVMQVLG-UHFFFAOYSA-N
XLogP2.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 52.18
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 5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde?
The IUPAC name of 5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde (CID 83908379) is 5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde is Cn1nc(C(C)(C)C)c(Cl)c1C=O.
What is the InChIKey of 5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde?
The InChIKey is GPWXWOXKVMQVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-9(2,3)8-7(10)6(5-13)12(4)11-8/h5H,1-4H3.
What are the key properties of 5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde?
5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde has a molecular weight of 200.67 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 83908379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).