(3S)-1-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-3,4-dihydroisochromene-3-carboxamide

C20H17N3O3 — CID 95629383

IUPAC(3S)-1-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)NCc2cccc(-n3cccn3)c2)Cc2ccccc21
InChIInChI=1S/C20H17N3O3/c24-19(18-12-15-6-1-2-8-17(15)20(25)26-18)21-13-14-5-3-7-16(11-14)23-10-4-9-22-23/h1-11,18H,12-13H2,(H,21,24)/t18-/m0/s1
InChIKeyARFPTSRIWUMCEV-SFHVURJKSA-N
MW347.37 g/mol
LogP2.27
Rot. Bonds4

About (3S)-1-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-3,4-dihydroisochromene-3-carboxamide

(3S)-1-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-3,4-dihydroisochromene-3-carboxamide (PubChem CID 95629383) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is (3S)-1-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-3,4-dihydroisochromene-3-carboxamide
PubChem CID95629383
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name(3S)-1-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)NCc2cccc(-n3cccn3)c2)Cc2ccccc21
InChIInChI=1S/C20H17N3O3/c24-19(18-12-15-6-1-2-8-17(15)20(25)26-18)21-13-14-5-3-7-16(11-14)23-10-4-9-22-23/h1-11,18H,12-13H2,(H,21,24)/t18-/m0/s1
InChIKeyARFPTSRIWUMCEV-SFHVURJKSA-N
XLogP2.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-1-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-3,4-dihydroisochromene-3-carboxamide (CID 95629383) is (3S)-1-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-1-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-1-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)NCc2cccc(-n3cccn3)c2)Cc2ccccc21.
What is the InChIKey of (3S)-1-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is ARFPTSRIWUMCEV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17N3O3/c24-19(18-12-15-6-1-2-8-17(15)20(25)26-18)21-13-14-5-3-7-16(11-14)23-10-4-9-22-23/h1-11,18H,12-13H2,(H,21,24)/t18-/m0/s1.
What are the key properties of (3S)-1-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-3,4-dihydroisochromene-3-carboxamide?
(3S)-1-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 347.37 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 95629383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).