(3R)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H21ClN4O3 — CID 9238004

IUPAC(3R)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nn(CC(C)C)c(Cl)c1/C=N\NC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H21ClN4O3/c1-11(2)9-23-17(19)13(12(3)22-23)8-20-21-18(24)16-10-25-14-6-4-5-7-15(14)26-16/h4-8,11,16H,9-10H2,1-3H3,(H,21,24)/b20-8-/t16-/m1/s1
InChIKeyQZJSKGJQBTVJAF-RUIVNBNWSA-N
MW376.84 g/mol
LogP2.79
Rot. Bonds5

About (3R)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9238004) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is (3R)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID9238004
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name(3R)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nn(CC(C)C)c(Cl)c1/C=N\NC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H21ClN4O3/c1-11(2)9-23-17(19)13(12(3)22-23)8-20-21-18(24)16-10-25-14-6-4-5-7-15(14)26-16/h4-8,11,16H,9-10H2,1-3H3,(H,21,24)/b20-8-/t16-/m1/s1
InChIKeyQZJSKGJQBTVJAF-RUIVNBNWSA-N
XLogP2.79
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55353079
N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 9015701
(3S)-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30449403
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331414
2-(benzenesulfonamido)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]acetamide
CID 9237733
N-[(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837239
(3S)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7407899
N-[(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837147
(3S)-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688081
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837163

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9238004) is (3R)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1nn(CC(C)C)c(Cl)c1/C=N\NC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is QZJSKGJQBTVJAF-RUIVNBNWSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-11(2)9-23-17(19)13(12(3)22-23)8-20-21-18(24)16-10-25-14-6-4-5-7-15(14)26-16/h4-8,11,16H,9-10H2,1-3H3,(H,21,24)/b20-8-/t16-/m1/s1.
What are the key properties of (3R)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 376.84 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9238004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).