N-(3,3-dimethyloxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide

C25H27N3O4 — CID 153228651

IUPACN-(3,3-dimethyloxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide
SMILESCC1(C)COCCC1NC(=O)c1cc(Cc2ccc(-n3cccn3)cc2)cc2c1OCO2
InChIInChI=1S/C25H27N3O4/c1-25(2)15-30-11-8-22(25)27-24(29)20-13-18(14-21-23(20)32-16-31-21)12-17-4-6-19(7-5-17)28-10-3-9-26-28/h3-7,9-10,13-14,22H,8,11-12,15-16H2,1-2H3,(H,27,29)
InChIKeyWPCJXUGTXYSBCR-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.74
Rot. Bonds5

About N-(3,3-dimethyloxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide

N-(3,3-dimethyloxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 153228651) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-(3,3-dimethyloxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethyloxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide
PubChem CID153228651
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC NameN-(3,3-dimethyloxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide
SMILESCC1(C)COCCC1NC(=O)c1cc(Cc2ccc(-n3cccn3)cc2)cc2c1OCO2
InChIInChI=1S/C25H27N3O4/c1-25(2)15-30-11-8-22(25)27-24(29)20-13-18(14-21-23(20)32-16-31-21)12-17-4-6-19(7-5-17)28-10-3-9-26-28/h3-7,9-10,13-14,22H,8,11-12,15-16H2,1-2H3,(H,27,29)
InChIKeyWPCJXUGTXYSBCR-UHFFFAOYSA-N
XLogP3.74
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide
CID 162482301
N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide
CID 162482314
N-[(1S,2S)-2-hydroxycyclopentyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide
CID 153160749
N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017457
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-pyrazol-1-ylbenzamide
CID 19701841
N-[(3-hydroxyoxolan-3-yl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide
CID 71967541
5-chloro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide;hydrochloride
CID 129017479
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 38205059
2-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 137404570
2-chloro-N-(oxan-4-yl)-5-pyrazol-1-ylbenzamide
CID 119060260
N-[(1S,2S)-2-hydroxycyclohexyl]-6-methoxy-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017522
N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 150962121

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyloxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-(3,3-dimethyloxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide (CID 153228651) is N-(3,3-dimethyloxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-(3,3-dimethyloxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-(3,3-dimethyloxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide is CC1(C)COCCC1NC(=O)c1cc(Cc2ccc(-n3cccn3)cc2)cc2c1OCO2.
What is the InChIKey of N-(3,3-dimethyloxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is WPCJXUGTXYSBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-25(2)15-30-11-8-22(25)27-24(29)20-13-18(14-21-23(20)32-16-31-21)12-17-4-6-19(7-5-17)28-10-3-9-26-28/h3-7,9-10,13-14,22H,8,11-12,15-16H2,1-2H3,(H,27,29).
What are the key properties of N-(3,3-dimethyloxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide?
N-(3,3-dimethyloxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyloxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 153228651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).