5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde

C9H13ClN2O — CID 5015913

IUPAC5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCc1nn(CC(C)C)c(Cl)c1C=O
InChIInChI=1S/C9H13ClN2O/c1-6(2)4-12-9(10)8(5-13)7(3)11-12/h5-6H,4H2,1-3H3
InChIKeyUOVSFOKWXPOGJC-UHFFFAOYSA-N
MW200.67 g/mol
LogP2.31
Rot. Bonds3

About 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde

5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde (PubChem CID 5015913) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde
PubChem CID5015913
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCc1nn(CC(C)C)c(Cl)c1C=O
InChIInChI=1S/C9H13ClN2O/c1-6(2)4-12-9(10)8(5-13)7(3)11-12/h5-6H,4H2,1-3H3
InChIKeyUOVSFOKWXPOGJC-UHFFFAOYSA-N
XLogP2.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 52.31
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-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde (CID 5015913) is 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde is Cc1nn(CC(C)C)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The InChIKey is UOVSFOKWXPOGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-6(2)4-12-9(10)8(5-13)7(3)11-12/h5-6H,4H2,1-3H3.
What are the key properties of 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde has a molecular weight of 200.67 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 5015913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).