4-[4-[(5-amino-3-ethyl-1-methylpyrazol-4-yl)methyl]phenyl]but-3-en-2-one

C17H21N3O — CID 123837237

IUPAC4-[4-[(5-amino-3-ethyl-1-methylpyrazol-4-yl)methyl]phenyl]but-3-en-2-one
SMILESCCc1nn(C)c(N)c1Cc1ccc(C=CC(C)=O)cc1
InChIInChI=1S/C17H21N3O/c1-4-16-15(17(18)20(3)19-16)11-14-9-7-13(8-10-14)6-5-12(2)21/h5-10H,4,11,18H2,1-3H3
InChIKeyOXUIFHFCXCMQLE-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.76
Rot. Bonds5

About 4-[4-[(5-amino-3-ethyl-1-methylpyrazol-4-yl)methyl]phenyl]but-3-en-2-one

4-[4-[(5-amino-3-ethyl-1-methylpyrazol-4-yl)methyl]phenyl]but-3-en-2-one (PubChem CID 123837237) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 4-[4-[(5-amino-3-ethyl-1-methylpyrazol-4-yl)methyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name4-[4-[(5-amino-3-ethyl-1-methylpyrazol-4-yl)methyl]phenyl]but-3-en-2-one
PubChem CID123837237
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name4-[4-[(5-amino-3-ethyl-1-methylpyrazol-4-yl)methyl]phenyl]but-3-en-2-one
SMILESCCc1nn(C)c(N)c1Cc1ccc(C=CC(C)=O)cc1
InChIInChI=1S/C17H21N3O/c1-4-16-15(17(18)20(3)19-16)11-14-9-7-13(8-10-14)6-5-12(2)21/h5-10H,4,11,18H2,1-3H3
InChIKeyOXUIFHFCXCMQLE-UHFFFAOYSA-N
XLogP2.76
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-amino-3-ethyl-1-methylpyrazol-4-yl)methyl]phenyl]but-3-en-2-one?
The IUPAC name of 4-[4-[(5-amino-3-ethyl-1-methylpyrazol-4-yl)methyl]phenyl]but-3-en-2-one (CID 123837237) is 4-[4-[(5-amino-3-ethyl-1-methylpyrazol-4-yl)methyl]phenyl]but-3-en-2-one.
What is the SMILES notation for 4-[4-[(5-amino-3-ethyl-1-methylpyrazol-4-yl)methyl]phenyl]but-3-en-2-one?
The canonical SMILES for 4-[4-[(5-amino-3-ethyl-1-methylpyrazol-4-yl)methyl]phenyl]but-3-en-2-one is CCc1nn(C)c(N)c1Cc1ccc(C=CC(C)=O)cc1.
What is the InChIKey of 4-[4-[(5-amino-3-ethyl-1-methylpyrazol-4-yl)methyl]phenyl]but-3-en-2-one?
The InChIKey is OXUIFHFCXCMQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-4-16-15(17(18)20(3)19-16)11-14-9-7-13(8-10-14)6-5-12(2)21/h5-10H,4,11,18H2,1-3H3.
What are the key properties of 4-[4-[(5-amino-3-ethyl-1-methylpyrazol-4-yl)methyl]phenyl]but-3-en-2-one?
4-[4-[(5-amino-3-ethyl-1-methylpyrazol-4-yl)methyl]phenyl]but-3-en-2-one has a molecular weight of 283.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-amino-3-ethyl-1-methylpyrazol-4-yl)methyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 123837237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).