4-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide

C17H21N3O3 — CID 2139744

IUPAC4-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(NC(=O)CCC(=O)n2nc(C)cc2C)cc1
InChIInChI=1S/C17H21N3O3/c1-4-23-15-7-5-14(6-8-15)18-16(21)9-10-17(22)20-13(3)11-12(2)19-20/h5-8,11H,4,9-10H2,1-3H3,(H,18,21)
InChIKeyHKFCRQTUIVOMQT-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.96
Rot. Bonds6

About 4-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide

4-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide (PubChem CID 2139744) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide
PubChem CID2139744
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(NC(=O)CCC(=O)n2nc(C)cc2C)cc1
InChIInChI=1S/C17H21N3O3/c1-4-23-15-7-5-14(6-8-15)18-16(21)9-10-17(22)20-13(3)11-12(2)19-20/h5-8,11H,4,9-10H2,1-3H3,(H,18,21)
InChIKeyHKFCRQTUIVOMQT-UHFFFAOYSA-N
XLogP2.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide (CID 2139744) is 4-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide is CCOc1ccc(NC(=O)CCC(=O)n2nc(C)cc2C)cc1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide?
The InChIKey is HKFCRQTUIVOMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-4-23-15-7-5-14(6-8-15)18-16(21)9-10-17(22)20-13(3)11-12(2)19-20/h5-8,11H,4,9-10H2,1-3H3,(H,18,21).
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide?
4-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide has a molecular weight of 315.37 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 2139744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).