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

C23H23N3O3 — CID 78810090

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C23H23N3O3/c1-15-20(16(2)26(25-15)18-10-5-4-6-11-18)14-24-22(28)23(3)13-17-9-7-8-12-19(17)21(27)29-23/h4-12H,13-14H2,1-3H3,(H,24,28)
InChIKeyGVKKDTSQIYBYNI-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.28
Rot. Bonds4

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

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 78810090) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID78810090
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C23H23N3O3/c1-15-20(16(2)26(25-15)18-10-5-4-6-11-18)14-24-22(28)23(3)13-17-9-7-8-12-19(17)21(27)29-23/h4-12H,13-14H2,1-3H3,(H,24,28)
InChIKeyGVKKDTSQIYBYNI-UHFFFAOYSA-N
XLogP3.28
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 99699804
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907001
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795860
N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 16556934
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796084
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 134013955
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120618533
(3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 41271465
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 78879963
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473347
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-oxo-4-phenylbutanamide
CID 134013965

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 78810090) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1(C)Cc2ccccc2C(=O)O1.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is GVKKDTSQIYBYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-15-20(16(2)26(25-15)18-10-5-4-6-11-18)14-24-22(28)23(3)13-17-9-7-8-12-19(17)21(27)29-23/h4-12H,13-14H2,1-3H3,(H,24,28).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 78810090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).