5-amino-3-(5-chloro-2-methylphenyl)-1-(methoxymethyl)pyrazole-4-carbaldehyde

C13H14ClN3O2 — CID 82361014

IUPAC5-amino-3-(5-chloro-2-methylphenyl)-1-(methoxymethyl)pyrazole-4-carbaldehyde
SMILESCOCn1nc(-c2cc(Cl)ccc2C)c(C=O)c1N
InChIInChI=1S/C13H14ClN3O2/c1-8-3-4-9(14)5-10(8)12-11(6-18)13(15)17(16-12)7-19-2/h3-6H,7,15H2,1-2H3
InChIKeyIANCIZGDEDUQAM-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.51
Rot. Bonds4

About 5-amino-3-(5-chloro-2-methylphenyl)-1-(methoxymethyl)pyrazole-4-carbaldehyde

5-amino-3-(5-chloro-2-methylphenyl)-1-(methoxymethyl)pyrazole-4-carbaldehyde (PubChem CID 82361014) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 5-amino-3-(5-chloro-2-methylphenyl)-1-(methoxymethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-amino-3-(5-chloro-2-methylphenyl)-1-(methoxymethyl)pyrazole-4-carbaldehyde
PubChem CID82361014
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name5-amino-3-(5-chloro-2-methylphenyl)-1-(methoxymethyl)pyrazole-4-carbaldehyde
SMILESCOCn1nc(-c2cc(Cl)ccc2C)c(C=O)c1N
InChIInChI=1S/C13H14ClN3O2/c1-8-3-4-9(14)5-10(8)12-11(6-18)13(15)17(16-12)7-19-2/h3-6H,7,15H2,1-2H3
InChIKeyIANCIZGDEDUQAM-UHFFFAOYSA-N
XLogP2.51
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde
CID 82360840
5-amino-3-(4-chlorophenyl)-1-(3-hydroxypropyl)pyrazole-4-carbaldehyde
CID 82360396
3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid
CID 82360323
5-amino-3-(3-fluoro-4-methoxyphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde
CID 82361059
2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid
CID 82360954
1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
CID 43647283
3-(5-chloro-2-methylphenyl)-1-methyl-4-pyridin-2-ylpyrazol-5-amine
CID 82871264
5-(5-chloro-2-methylphenyl)-1-methylpyrazol-4-amine
CID 58063417
3-(chloromethyl)-5-(5-chloro-2-methylphenyl)-4-methyl-1,2,4-triazole
CID 82890305
5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde
CID 82360596
4-(5-chloro-2-methylphenyl)benzenesulfonamide
CID 126754935
5-amino-3-(4-ethoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 82360546

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(5-chloro-2-methylphenyl)-1-(methoxymethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-amino-3-(5-chloro-2-methylphenyl)-1-(methoxymethyl)pyrazole-4-carbaldehyde (CID 82361014) is 5-amino-3-(5-chloro-2-methylphenyl)-1-(methoxymethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-amino-3-(5-chloro-2-methylphenyl)-1-(methoxymethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-amino-3-(5-chloro-2-methylphenyl)-1-(methoxymethyl)pyrazole-4-carbaldehyde is COCn1nc(-c2cc(Cl)ccc2C)c(C=O)c1N.
What is the InChIKey of 5-amino-3-(5-chloro-2-methylphenyl)-1-(methoxymethyl)pyrazole-4-carbaldehyde?
The InChIKey is IANCIZGDEDUQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-8-3-4-9(14)5-10(8)12-11(6-18)13(15)17(16-12)7-19-2/h3-6H,7,15H2,1-2H3.
What are the key properties of 5-amino-3-(5-chloro-2-methylphenyl)-1-(methoxymethyl)pyrazole-4-carbaldehyde?
5-amino-3-(5-chloro-2-methylphenyl)-1-(methoxymethyl)pyrazole-4-carbaldehyde has a molecular weight of 279.73 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(5-chloro-2-methylphenyl)-1-(methoxymethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 82361014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).