3-chloro-5-methyl-1H-pyrazole-4-carbaldehyde

C5H5ClN2O — CID 14922120

IUPAC3-chloro-5-methyl-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]nc(Cl)c1C=O
InChIInChI=1S/C5H5ClN2O/c1-3-4(2-9)5(6)8-7-3/h2H,1H3,(H,7,8)
InChIKeyBCLZFFRJOXSPBO-UHFFFAOYSA-N
MW144.56 g/mol
LogP1.18
Rot. Bonds1

About 3-chloro-5-methyl-1H-pyrazole-4-carbaldehyde

3-chloro-5-methyl-1H-pyrazole-4-carbaldehyde (PubChem CID 14922120) has the molecular formula C5H5ClN2O and a molecular weight of 144.56 g/mol. Its IUPAC name is 3-chloro-5-methyl-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-methyl-1H-pyrazole-4-carbaldehyde
PubChem CID14922120
Molecular FormulaC5H5ClN2O
Molecular Weight144.56 g/mol
Exact Mass144.01
IUPAC Name3-chloro-5-methyl-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]nc(Cl)c1C=O
InChIInChI=1S/C5H5ClN2O/c1-3-4(2-9)5(6)8-7-3/h2H,1H3,(H,7,8)
InChIKeyBCLZFFRJOXSPBO-UHFFFAOYSA-N
XLogP1.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.56
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 3-chloro-5-methyl-1H-pyrazole-4-carbaldehyde (CID 14922120) is 3-chloro-5-methyl-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-chloro-5-methyl-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 3-chloro-5-methyl-1H-pyrazole-4-carbaldehyde is Cc1[nH]nc(Cl)c1C=O.
What is the InChIKey of 3-chloro-5-methyl-1H-pyrazole-4-carbaldehyde?
The InChIKey is BCLZFFRJOXSPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O/c1-3-4(2-9)5(6)8-7-3/h2H,1H3,(H,7,8).
What are the key properties of 3-chloro-5-methyl-1H-pyrazole-4-carbaldehyde?
3-chloro-5-methyl-1H-pyrazole-4-carbaldehyde has a molecular weight of 144.56 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 14922120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).