(3R)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C26H23N3O3 — CID 41249351

IUPAC(3R)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C26H23N3O3/c1-28(26(30)24-18-31-22-14-8-9-15-23(22)32-24)16-20-17-29(21-12-6-3-7-13-21)27-25(20)19-10-4-2-5-11-19/h2-15,17,24H,16,18H2,1H3/t24-/m1/s1
InChIKeyWDGQNVRTYPSJAQ-XMMPIXPASA-N
MW425.49 g/mol
LogP4.34
Rot. Bonds5

About (3R)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 41249351) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (3R)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID41249351
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name(3R)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C26H23N3O3/c1-28(26(30)24-18-31-22-14-8-9-15-23(22)32-24)16-20-17-29(21-12-6-3-7-13-21)27-25(20)19-10-4-2-5-11-19/h2-15,17,24H,16,18H2,1H3/t24-/m1/s1
InChIKeyWDGQNVRTYPSJAQ-XMMPIXPASA-N
XLogP4.34
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 9140790
(2R,3S)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride
CID 120919375
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51233290
methyl 5-[(1,3-diphenylpyrazol-4-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate
CID 35187589
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4040412
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N,4-dimethylpentanamide
CID 46523369
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N,6-dimethylpyridine-2-carboxamide
CID 32771148
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 31333953
(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 17457554
(3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 39996038
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide
CID 39736625

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 41249351) is (3R)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WDGQNVRTYPSJAQ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23N3O3/c1-28(26(30)24-18-31-22-14-8-9-15-23(22)32-24)16-20-17-29(21-12-6-3-7-13-21)27-25(20)19-10-4-2-5-11-19/h2-15,17,24H,16,18H2,1H3/t24-/m1/s1.
What are the key properties of (3R)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 41249351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).