4-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2,3-dimethoxybenzaldehyde

C13H14ClN3O3 — CID 117476382

IUPAC4-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2,3-dimethoxybenzaldehyde
SMILESCOc1c(C=O)cc(Cl)c(-c2cnn(C)c2N)c1OC
InChIInChI=1S/C13H14ClN3O3/c1-17-13(15)8(5-16-17)10-9(14)4-7(6-18)11(19-2)12(10)20-3/h4-6H,15H2,1-3H3
InChIKeyQOKLLGJCVDXQFW-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.15
Rot. Bonds4

About 4-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2,3-dimethoxybenzaldehyde

4-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2,3-dimethoxybenzaldehyde (PubChem CID 117476382) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 4-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2,3-dimethoxybenzaldehyde.

Molecular Properties

Compound Name4-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2,3-dimethoxybenzaldehyde
PubChem CID117476382
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name4-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2,3-dimethoxybenzaldehyde
SMILESCOc1c(C=O)cc(Cl)c(-c2cnn(C)c2N)c1OC
InChIInChI=1S/C13H14ClN3O3/c1-17-13(15)8(5-16-17)10-9(14)4-7(6-18)11(19-2)12(10)20-3/h4-6H,15H2,1-3H3
InChIKeyQOKLLGJCVDXQFW-UHFFFAOYSA-N
XLogP2.15
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(6-chloro-3-methoxy-2,4-dimethylphenyl)-1-methylpyrazol-5-amine
CID 117418547
4-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzaldehyde
CID 117407008
4-(5-chloro-2-methoxy-3,6-dimethylphenyl)-1-methylpyrazol-5-amine
CID 117418562
4-(3-chloro-5-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-amine
CID 117392093
3-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2-methoxy-4-methylphenol
CID 117422675
4-(4,6-difluoro-2,3-dimethoxyphenyl)-1-methylpyrazol-5-amine
CID 117426013
4-(3-chloro-2,5-dimethoxyphenyl)-1-methylpyrazol-5-amine
CID 117422690
4-(5-amino-1-methylpyrazol-4-yl)-3-chloro-2-methoxy-5-methylphenol
CID 117422676
4-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)-1-methylpyrazol-5-amine
CID 117476513
4-(4-chloro-2,5-dimethoxyphenyl)-1-methylpyrazol-5-amine
CID 117422678
4-(2,3-dimethoxy-5,6-dimethylphenyl)-1-methylpyrazol-5-amine
CID 117407767
4-[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylpyrazol-5-amine
CID 117490919

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2,3-dimethoxybenzaldehyde?
The IUPAC name of 4-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2,3-dimethoxybenzaldehyde (CID 117476382) is 4-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2,3-dimethoxybenzaldehyde.
What is the SMILES notation for 4-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2,3-dimethoxybenzaldehyde?
The canonical SMILES for 4-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2,3-dimethoxybenzaldehyde is COc1c(C=O)cc(Cl)c(-c2cnn(C)c2N)c1OC.
What is the InChIKey of 4-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2,3-dimethoxybenzaldehyde?
The InChIKey is QOKLLGJCVDXQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-17-13(15)8(5-16-17)10-9(14)4-7(6-18)11(19-2)12(10)20-3/h4-6H,15H2,1-3H3.
What are the key properties of 4-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2,3-dimethoxybenzaldehyde?
4-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2,3-dimethoxybenzaldehyde has a molecular weight of 295.73 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2,3-dimethoxybenzaldehyde is sourced from PubChem (CID 117476382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).