5-chloro-1-methyl-3-phenylpyrazole-4-carbaldehyde

C11H9ClN2O — CID 2763644

IUPAC5-chloro-1-methyl-3-phenylpyrazole-4-carbaldehyde
SMILESCn1nc(-c2ccccc2)c(C=O)c1Cl
InChIInChI=1S/C11H9ClN2O/c1-14-11(12)9(7-15)10(13-14)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyLIUUTPYWKXCVCS-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.55
Rot. Bonds2

About 5-chloro-1-methyl-3-phenylpyrazole-4-carbaldehyde

5-chloro-1-methyl-3-phenylpyrazole-4-carbaldehyde (PubChem CID 2763644) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is 5-chloro-1-methyl-3-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-methyl-3-phenylpyrazole-4-carbaldehyde
PubChem CID2763644
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC Name5-chloro-1-methyl-3-phenylpyrazole-4-carbaldehyde
SMILESCn1nc(-c2ccccc2)c(C=O)c1Cl
InChIInChI=1S/C11H9ClN2O/c1-14-11(12)9(7-15)10(13-14)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyLIUUTPYWKXCVCS-UHFFFAOYSA-N
XLogP2.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.55
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-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-methyl-3-phenylpyrazole-4-carbaldehyde (CID 2763644) is 5-chloro-1-methyl-3-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-methyl-3-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-methyl-3-phenylpyrazole-4-carbaldehyde is Cn1nc(-c2ccccc2)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-1-methyl-3-phenylpyrazole-4-carbaldehyde?
The InChIKey is LIUUTPYWKXCVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O/c1-14-11(12)9(7-15)10(13-14)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 5-chloro-1-methyl-3-phenylpyrazole-4-carbaldehyde?
5-chloro-1-methyl-3-phenylpyrazole-4-carbaldehyde has a molecular weight of 220.66 g/mol, XLogP of 2.55, 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-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 2763644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).