(3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C22H21N3O4 — CID 41271465

IUPAC(3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1c(NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H21N3O4/c1-14-18(19(26)25(24(14)3)16-10-5-4-6-11-16)23-21(28)22(2)13-15-9-7-8-12-17(15)20(27)29-22/h4-12H,13H2,1-3H3,(H,23,28)/t22-/m0/s1
InChIKeyXOYUEUQLZYAETK-QFIPXVFZSA-N
MW391.43 g/mol
LogP2.59
Rot. Bonds3

About (3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

(3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 41271465) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID41271465
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1c(NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H21N3O4/c1-14-18(19(26)25(24(14)3)16-10-5-4-6-11-16)23-21(28)22(2)13-15-9-7-8-12-17(15)20(27)29-22/h4-12H,13H2,1-3H3,(H,23,28)/t22-/m0/s1
InChIKeyXOYUEUQLZYAETK-QFIPXVFZSA-N
XLogP2.59
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860913
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119669104
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,6-trimethylmorpholine-4-carboxamide
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N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
(3R)-N-(2,5-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 938867
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopiperidine-3-carboxamide
CID 664928
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 46488124
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 78810090

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of (3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 41271465) is (3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for (3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is Cc1c(NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is XOYUEUQLZYAETK-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14-18(19(26)25(24(14)3)16-10-5-4-6-11-16)23-21(28)22(2)13-15-9-7-8-12-17(15)20(27)29-22/h4-12H,13H2,1-3H3,(H,23,28)/t22-/m0/s1.
What are the key properties of (3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
(3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 41271465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).