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

C7H9ClN2O — CID 84717472

IUPAC5-chloro-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)n1ncc(C=O)c1Cl
InChIInChI=1S/C7H9ClN2O/c1-5(2)10-7(8)6(4-11)3-9-10/h3-5H,1-2H3
InChIKeyNULJGTPPWPSXDR-UHFFFAOYSA-N
MW172.62 g/mol
LogP1.93
Rot. Bonds2

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

5-chloro-1-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 84717472) has the molecular formula C7H9ClN2O and a molecular weight of 172.62 g/mol. Its IUPAC name is 5-chloro-1-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID84717472
Molecular FormulaC7H9ClN2O
Molecular Weight172.62 g/mol
Exact Mass172.04
IUPAC Name5-chloro-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)n1ncc(C=O)c1Cl
InChIInChI=1S/C7H9ClN2O/c1-5(2)10-7(8)6(4-11)3-9-10/h3-5H,1-2H3
InChIKeyNULJGTPPWPSXDR-UHFFFAOYSA-N
XLogP1.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.62
LogP ≤ 51.93
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-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-propan-2-ylpyrazole-4-carbaldehyde (CID 84717472) is 5-chloro-1-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-propan-2-ylpyrazole-4-carbaldehyde is CC(C)n1ncc(C=O)c1Cl.
What is the InChIKey of 5-chloro-1-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is NULJGTPPWPSXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-5(2)10-7(8)6(4-11)3-9-10/h3-5H,1-2H3.
What are the key properties of 5-chloro-1-propan-2-ylpyrazole-4-carbaldehyde?
5-chloro-1-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 172.62 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 84717472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).