5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde

C15H17N3O3 — CID 82360731

IUPAC5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCC(C)Cn1nc(-c2ccc3c(c2)OCO3)c(C=O)c1N
InChIInChI=1S/C15H17N3O3/c1-9(2)6-18-15(16)11(7-19)14(17-18)10-3-4-12-13(5-10)21-8-20-12/h3-5,7,9H,6,8,16H2,1-2H3
InChIKeySCYRRLQVMHKAFW-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.33
Rot. Bonds4

About 5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde

5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde (PubChem CID 82360731) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
PubChem CID82360731
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCC(C)Cn1nc(-c2ccc3c(c2)OCO3)c(C=O)c1N
InChIInChI=1S/C15H17N3O3/c1-9(2)6-18-15(16)11(7-19)14(17-18)10-3-4-12-13(5-10)21-8-20-12/h3-5,7,9H,6,8,16H2,1-2H3
InChIKeySCYRRLQVMHKAFW-UHFFFAOYSA-N
XLogP2.33
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.33
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

5-(1,3-benzodioxol-5-yl)-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208337
2-[5-amino-3-(3,4-difluorophenyl)-4-formylpyrazol-1-yl]acetic acid
CID 82360954
3-[5-amino-3-(3,4-dimethylphenyl)-4-formylpyrazol-1-yl]propanoic acid
CID 82360323
5-amino-1-ethyl-3-(1-methylbenzimidazol-5-yl)pyrazole-4-carbaldehyde
CID 95996033
5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde
CID 82360901
4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine
CID 114875014
3-(1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 43158870
3-(1,3-benzodioxol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843574
4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669156
5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde
CID 82360840
6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde
CID 39234088
5-amino-3-(4-ethylphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbaldehyde
CID 82360347

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde (CID 82360731) is 5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde is CC(C)Cn1nc(-c2ccc3c(c2)OCO3)c(C=O)c1N.
What is the InChIKey of 5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The InChIKey is SCYRRLQVMHKAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-9(2)6-18-15(16)11(7-19)14(17-18)10-3-4-12-13(5-10)21-8-20-12/h3-5,7,9H,6,8,16H2,1-2H3.
What are the key properties of 5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde has a molecular weight of 287.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 82360731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).