5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde

C17H21N3O — CID 82360901

IUPAC5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde
SMILESC=CCn1nc(-c2ccc(C(C)CC)cc2)c(C=O)c1N
InChIInChI=1S/C17H21N3O/c1-4-10-20-17(18)15(11-21)16(19-20)14-8-6-13(7-9-14)12(3)5-2/h4,6-9,11-12H,1,5,10,18H2,2-3H3
InChIKeyUYVQZMMJWPSVLJ-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.64
Rot. Bonds6

About 5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde

5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde (PubChem CID 82360901) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde
PubChem CID82360901
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde
SMILESC=CCn1nc(-c2ccc(C(C)CC)cc2)c(C=O)c1N
InChIInChI=1S/C17H21N3O/c1-4-10-20-17(18)15(11-21)16(19-20)14-8-6-13(7-9-14)12(3)5-2/h4,6-9,11-12H,1,5,10,18H2,2-3H3
InChIKeyUYVQZMMJWPSVLJ-UHFFFAOYSA-N
XLogP3.64
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
The IUPAC name of 5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde (CID 82360901) is 5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde is C=CCn1nc(-c2ccc(C(C)CC)cc2)c(C=O)c1N.
What is the InChIKey of 5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
The InChIKey is UYVQZMMJWPSVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-4-10-20-17(18)15(11-21)16(19-20)14-8-6-13(7-9-14)12(3)5-2/h4,6-9,11-12H,1,5,10,18H2,2-3H3.
What are the key properties of 5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde has a molecular weight of 283.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-butan-2-ylphenyl)-1-prop-2-enylpyrazole-4-carbaldehyde is sourced from PubChem (CID 82360901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).