5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde

C13H13ClN2O2 — CID 82303923

IUPAC5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCCOc1ccc(-n2nc(C)c(C=O)c2Cl)cc1
InChIInChI=1S/C13H13ClN2O2/c1-3-18-11-6-4-10(5-7-11)16-13(14)12(8-17)9(2)15-16/h4-8H,3H2,1-2H3
InChIKeyGAZCONGJHKXTFO-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.05
Rot. Bonds4

About 5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde

5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde (PubChem CID 82303923) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde
PubChem CID82303923
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCCOc1ccc(-n2nc(C)c(C=O)c2Cl)cc1
InChIInChI=1S/C13H13ClN2O2/c1-3-18-11-6-4-10(5-7-11)16-13(14)12(8-17)9(2)15-16/h4-8H,3H2,1-2H3
InChIKeyGAZCONGJHKXTFO-UHFFFAOYSA-N
XLogP3.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile
CID 43259460
4-chloro-1-(4-ethoxyphenyl)-3-methylpyrazol-5-amine
CID 114020779
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-ethoxybenzamide
CID 9215095
1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3,4-dicarbaldehyde
CID 21205912
5-chloro-1-(2,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde
CID 82296761
2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetic acid
CID 9447713
4-(5-chloro-3-ethyl-4-formylpyrazol-1-yl)benzonitrile
CID 43259457
5-chloro-1-(4-ethoxyphenyl)-3-ethylpyrazole-4-carbonitrile
CID 107958515
ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 84760452
5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide
CID 27822859
5-chloro-1-(4-chlorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde
CID 55062254
1-[1-(4-ethoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 84760326

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde (CID 82303923) is 5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde is CCOc1ccc(-n2nc(C)c(C=O)c2Cl)cc1.
What is the InChIKey of 5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde?
The InChIKey is GAZCONGJHKXTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-3-18-11-6-4-10(5-7-11)16-13(14)12(8-17)9(2)15-16/h4-8H,3H2,1-2H3.
What are the key properties of 5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde?
5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde has a molecular weight of 264.71 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 82303923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).