(3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide

C22H21N3O3 — CID 30187101

IUPAC(3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide
SMILESCC(C)n1nccc1NC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O
InChIInChI=1S/C22H21N3O3/c1-14(2)25-20(10-11-23-25)24-21(26)16-8-9-18-17(12-16)13-19(28-22(18)27)15-6-4-3-5-7-15/h3-12,14,19H,13H2,1-2H3,(H,24,26)/t19-/m1/s1
InChIKeyBUCVPRJDHUIODP-LJQANCHMSA-N
MW375.43 g/mol
LogP4.17
Rot. Bonds4

About (3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide

(3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide (PubChem CID 30187101) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide
PubChem CID30187101
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide
SMILESCC(C)n1nccc1NC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O
InChIInChI=1S/C22H21N3O3/c1-14(2)25-20(10-11-23-25)24-21(26)16-8-9-18-17(12-16)13-19(28-22(18)27)15-6-4-3-5-7-15/h3-12,14,19H,13H2,1-2H3,(H,24,26)/t19-/m1/s1
InChIKeyBUCVPRJDHUIODP-LJQANCHMSA-N
XLogP4.17
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide (CID 30187101) is (3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide is CC(C)n1nccc1NC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O.
What is the InChIKey of (3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is BUCVPRJDHUIODP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14(2)25-20(10-11-23-25)24-21(26)16-8-9-18-17(12-16)13-19(28-22(18)27)15-6-4-3-5-7-15/h3-12,14,19H,13H2,1-2H3,(H,24,26)/t19-/m1/s1.
What are the key properties of (3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide?
(3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 30187101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).