5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbaldehyde

C8H11ClN2O — CID 23337905

IUPAC5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1nn(C)c(Cl)c1C=O
InChIInChI=1S/C8H11ClN2O/c1-5(2)7-6(4-12)8(9)11(3)10-7/h4-5H,1-3H3
InChIKeyUKQGPFHWTAMXCP-UHFFFAOYSA-N
MW186.64 g/mol
LogP2.01
Rot. Bonds2

About 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbaldehyde

5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 23337905) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID23337905
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)c1nn(C)c(Cl)c1C=O
InChIInChI=1S/C8H11ClN2O/c1-5(2)7-6(4-12)8(9)11(3)10-7/h4-5H,1-3H3
InChIKeyUKQGPFHWTAMXCP-UHFFFAOYSA-N
XLogP2.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.01
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-1-methyl-3-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbaldehyde (CID 23337905) is 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbaldehyde is CC(C)c1nn(C)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is UKQGPFHWTAMXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-5(2)7-6(4-12)8(9)11(3)10-7/h4-5H,1-3H3.
What are the key properties of 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbaldehyde?
5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 186.64 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 23337905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).