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

C13H15N3O3 — CID 117407008

IUPAC4-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzaldehyde
SMILESCOc1c(C=O)ccc(-c2cnn(C)c2N)c1OC
InChIInChI=1S/C13H15N3O3/c1-16-13(14)10(6-15-16)9-5-4-8(7-17)11(18-2)12(9)19-3/h4-7H,14H2,1-3H3
InChIKeyVFDDSTZZZWHDIL-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.50
Rot. Bonds4

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

4-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzaldehyde (PubChem CID 117407008) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzaldehyde.

Molecular Properties

Compound Name4-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzaldehyde
PubChem CID117407008
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzaldehyde
SMILESCOc1c(C=O)ccc(-c2cnn(C)c2N)c1OC
InChIInChI=1S/C13H15N3O3/c1-16-13(14)10(6-15-16)9-5-4-8(7-17)11(18-2)12(9)19-3/h4-7H,14H2,1-3H3
InChIKeyVFDDSTZZZWHDIL-UHFFFAOYSA-N
XLogP1.50
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.50
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-(5-amino-1-methylpyrazol-4-yl)-5-chloro-2,3-dimethoxybenzaldehyde
CID 117476382
4-(3,4-difluoro-2-methoxyphenyl)-1-methylpyrazol-5-amine
CID 117350188
2-(5-amino-1-methylpyrazol-4-yl)-4-methylbenzaldehyde
CID 117306888
4-(3-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-amine;hydrobromide
CID 117486227
4-(2-methoxy-3-methylsulfanylphenyl)-1-methylpyrazol-5-amine
CID 117376784
4-[3-fluoro-2-methoxy-4-(methoxymethyl)phenyl]-1-methylpyrazol-5-amine
CID 117416887
[3-(5-amino-1-methylpyrazol-4-yl)-2-methoxyphenyl]methanol
CID 117338191
4-(6-chloro-3-methoxy-2,4-dimethylphenyl)-1-methylpyrazol-5-amine
CID 117418547
4-(2,4-difluoro-3,5-dimethoxyphenyl)-1-methylpyrazol-5-amine
CID 117426009
4-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)-1-methylpyrazol-5-amine
CID 117476513
4-(3-chloro-2,5-dimethoxyphenyl)-1-methylpyrazol-5-amine
CID 117422690
4-(3-fluoro-2-methoxy-6-methylphenyl)-1-methylpyrazol-5-amine
CID 117342062

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzaldehyde?
The IUPAC name of 4-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzaldehyde (CID 117407008) is 4-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzaldehyde.
What is the SMILES notation for 4-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzaldehyde?
The canonical SMILES for 4-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzaldehyde is COc1c(C=O)ccc(-c2cnn(C)c2N)c1OC.
What is the InChIKey of 4-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzaldehyde?
The InChIKey is VFDDSTZZZWHDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-16-13(14)10(6-15-16)9-5-4-8(7-17)11(18-2)12(9)19-3/h4-7H,14H2,1-3H3.
What are the key properties of 4-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzaldehyde?
4-(5-amino-1-methylpyrazol-4-yl)-2,3-dimethoxybenzaldehyde has a molecular weight of 261.28 g/mol, XLogP of 1.50, 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)-2,3-dimethoxybenzaldehyde is sourced from PubChem (CID 117407008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).