1-(3-chloroprop-2-enyl)-4-methylpyrazole-5-carbaldehyde

C8H9ClN2O — CID 139675384

IUPAC1-(3-chloroprop-2-enyl)-4-methylpyrazole-5-carbaldehyde
SMILESCc1cnn(CC=CCl)c1C=O
InChIInChI=1S/C8H9ClN2O/c1-7-5-10-11(4-2-3-9)8(7)6-12/h2-3,5-6H,4H2,1H3
InChIKeyNSGDUBGTWUNEIR-UHFFFAOYSA-N
MW184.63 g/mol
LogP1.76
Rot. Bonds3

About 1-(3-chloroprop-2-enyl)-4-methylpyrazole-5-carbaldehyde

1-(3-chloroprop-2-enyl)-4-methylpyrazole-5-carbaldehyde (PubChem CID 139675384) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is 1-(3-chloroprop-2-enyl)-4-methylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-(3-chloroprop-2-enyl)-4-methylpyrazole-5-carbaldehyde
PubChem CID139675384
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Name1-(3-chloroprop-2-enyl)-4-methylpyrazole-5-carbaldehyde
SMILESCc1cnn(CC=CCl)c1C=O
InChIInChI=1S/C8H9ClN2O/c1-7-5-10-11(4-2-3-9)8(7)6-12/h2-3,5-6H,4H2,1H3
InChIKeyNSGDUBGTWUNEIR-UHFFFAOYSA-N
XLogP1.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 51.76
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-(3-chloroprop-2-enyl)-4-methylpyrazole-5-carbaldehyde?
The IUPAC name of 1-(3-chloroprop-2-enyl)-4-methylpyrazole-5-carbaldehyde (CID 139675384) is 1-(3-chloroprop-2-enyl)-4-methylpyrazole-5-carbaldehyde.
What is the SMILES notation for 1-(3-chloroprop-2-enyl)-4-methylpyrazole-5-carbaldehyde?
The canonical SMILES for 1-(3-chloroprop-2-enyl)-4-methylpyrazole-5-carbaldehyde is Cc1cnn(CC=CCl)c1C=O.
What is the InChIKey of 1-(3-chloroprop-2-enyl)-4-methylpyrazole-5-carbaldehyde?
The InChIKey is NSGDUBGTWUNEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O/c1-7-5-10-11(4-2-3-9)8(7)6-12/h2-3,5-6H,4H2,1H3.
What are the key properties of 1-(3-chloroprop-2-enyl)-4-methylpyrazole-5-carbaldehyde?
1-(3-chloroprop-2-enyl)-4-methylpyrazole-5-carbaldehyde has a molecular weight of 184.63 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-2-enyl)-4-methylpyrazole-5-carbaldehyde is sourced from PubChem (CID 139675384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).