N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H23N3O3 — CID 55480653

IUPACN-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(C)cc(-n2nc(C)cc2NC(=O)C2Oc3ccccc3OC2C)c1
InChIInChI=1S/C22H23N3O3/c1-13-9-14(2)11-17(10-13)25-20(12-15(3)24-25)23-22(26)21-16(4)27-18-7-5-6-8-19(18)28-21/h5-12,16,21H,1-4H3,(H,23,26)
InChIKeyRWTWLGHRAOVEIL-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.96
Rot. Bonds3

About N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 55480653) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID55480653
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC NameN-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(C)cc(-n2nc(C)cc2NC(=O)C2Oc3ccccc3OC2C)c1
InChIInChI=1S/C22H23N3O3/c1-13-9-14(2)11-17(10-13)25-20(12-15(3)24-25)23-22(26)21-16(4)27-18-7-5-6-8-19(18)28-21/h5-12,16,21H,1-4H3,(H,23,26)
InChIKeyRWTWLGHRAOVEIL-UHFFFAOYSA-N
XLogP3.96
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97106660
(2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41291682
(2S,3R)-2-methyl-N-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30008387
(2S,3R)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246504
(2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51641523
N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide
CID 60591904
(2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29370840
2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 63819901
N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 55481060
(2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117101
(2S)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 97311116
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43054016

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 55480653) is N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cc(C)cc(-n2nc(C)cc2NC(=O)C2Oc3ccccc3OC2C)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is RWTWLGHRAOVEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-13-9-14(2)11-17(10-13)25-20(12-15(3)24-25)23-22(26)21-16(4)27-18-7-5-6-8-19(18)28-21/h5-12,16,21H,1-4H3,(H,23,26).
What are the key properties of N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 55480653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).