5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde

C12H11ClN2O2 — CID 976021

IUPAC5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCCOc1ccc(-c2[nH]ncc2C=O)cc1Cl
InChIInChI=1S/C12H11ClN2O2/c1-2-17-11-4-3-8(5-10(11)13)12-9(7-16)6-14-15-12/h3-7H,2H2,1H3,(H,14,15)
InChIKeyRLCRFZUDXDARPS-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.94
Rot. Bonds4

About 5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde

5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 976021) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde
PubChem CID976021
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCCOc1ccc(-c2[nH]ncc2C=O)cc1Cl
InChIInChI=1S/C12H11ClN2O2/c1-2-17-11-4-3-8(5-10(11)13)12-9(7-16)6-14-15-12/h3-7H,2H2,1H3,(H,14,15)
InChIKeyRLCRFZUDXDARPS-UHFFFAOYSA-N
XLogP2.94
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-ethyl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
CID 71565110
5-(3-butan-2-yl-4-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
CID 71565087
N-[[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine
CID 126456922
5-(3-chloro-4-ethoxyphenyl)-N-cyclohexyl-1H-pyrazole-4-carboxamide
CID 71824281
5-(3-chloro-4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824226
5-(4-propylphenyl)-1H-pyrazole-4-carbaldehyde
CID 28948694
5-[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole
CID 154854498
5-(3-chloro-4-ethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 95795220
5-(3,4-difluorophenyl)-1H-pyrazole-4-carbaldehyde
CID 43121466
[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71824855
3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
CID 2410978
2-amino-4-chloro-5-ethoxybenzaldehyde
CID 130139421

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde (CID 976021) is 5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde is CCOc1ccc(-c2[nH]ncc2C=O)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is RLCRFZUDXDARPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-2-17-11-4-3-8(5-10(11)13)12-9(7-16)6-14-15-12/h3-7H,2H2,1H3,(H,14,15).
What are the key properties of 5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde?
5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 250.69 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 976021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).