1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde

C9H13ClN2O — CID 3747293

IUPAC1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde
SMILESCCCCn1nc(C)c(C=O)c1Cl
InChIInChI=1S/C9H13ClN2O/c1-3-4-5-12-9(10)8(6-13)7(2)11-12/h6H,3-5H2,1-2H3
InChIKeyAFKLPRXGBKYCOY-UHFFFAOYSA-N
MW200.67 g/mol
LogP2.46
Rot. Bonds4

About 1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde

1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde (PubChem CID 3747293) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde
PubChem CID3747293
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde
SMILESCCCCn1nc(C)c(C=O)c1Cl
InChIInChI=1S/C9H13ClN2O/c1-3-4-5-12-9(10)8(6-13)7(2)11-12/h6H,3-5H2,1-2H3
InChIKeyAFKLPRXGBKYCOY-UHFFFAOYSA-N
XLogP2.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 52.46
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-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde (CID 3747293) is 1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde is CCCCn1nc(C)c(C=O)c1Cl.
What is the InChIKey of 1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde?
The InChIKey is AFKLPRXGBKYCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-3-4-5-12-9(10)8(6-13)7(2)11-12/h6H,3-5H2,1-2H3.
What are the key properties of 1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde?
1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde has a molecular weight of 200.67 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 3747293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).