(3S)-3-acetyl-N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide

C20H23N3O3 — CID 97003473

IUPAC(3S)-3-acetyl-N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
SMILESCC(=O)[C@@H]1CC(C(=O)N[C@@H](C)c2cc(C)oc2C)=NN1c1ccccc1
InChIInChI=1S/C20H23N3O3/c1-12-10-17(15(4)26-12)13(2)21-20(25)18-11-19(14(3)24)23(22-18)16-8-6-5-7-9-16/h5-10,13,19H,11H2,1-4H3,(H,21,25)/t13-,19-/m0/s1
InChIKeyBQCQBPVDTRHZKK-DJJJIMSYSA-N
MW353.42 g/mol
LogP3.30
Rot. Bonds5

About (3S)-3-acetyl-N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide

(3S)-3-acetyl-N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 97003473) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3S)-3-acetyl-N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3S)-3-acetyl-N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID97003473
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(3S)-3-acetyl-N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
SMILESCC(=O)[C@@H]1CC(C(=O)N[C@@H](C)c2cc(C)oc2C)=NN1c1ccccc1
InChIInChI=1S/C20H23N3O3/c1-12-10-17(15(4)26-12)13(2)21-20(25)18-11-19(14(3)24)23(22-18)16-8-6-5-7-9-16/h5-10,13,19H,11H2,1-4H3,(H,21,25)/t13-,19-/m0/s1
InChIKeyBQCQBPVDTRHZKK-DJJJIMSYSA-N
XLogP3.30
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetyl-N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3S)-3-acetyl-N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide (CID 97003473) is (3S)-3-acetyl-N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3S)-3-acetyl-N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3S)-3-acetyl-N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide is CC(=O)[C@@H]1CC(C(=O)N[C@@H](C)c2cc(C)oc2C)=NN1c1ccccc1.
What is the InChIKey of (3S)-3-acetyl-N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is BQCQBPVDTRHZKK-DJJJIMSYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-12-10-17(15(4)26-12)13(2)21-20(25)18-11-19(14(3)24)23(22-18)16-8-6-5-7-9-16/h5-10,13,19H,11H2,1-4H3,(H,21,25)/t13-,19-/m0/s1.
What are the key properties of (3S)-3-acetyl-N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
(3S)-3-acetyl-N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetyl-N-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 97003473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).