N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

C21H19Cl2N3O3 — CID 91889759

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)c1cc2n(n1)CC(c1ccc(Cl)cc1)OC2
InChIInChI=1S/C21H19Cl2N3O3/c1-12-7-17(19(28-2)9-16(12)23)24-21(27)18-8-15-11-29-20(10-26(15)25-18)13-3-5-14(22)6-4-13/h3-9,20H,10-11H2,1-2H3,(H,24,27)
InChIKeyRPITYKLUPROUNL-UHFFFAOYSA-N
MW432.31 g/mol
LogP5.03
Rot. Bonds4

About N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (PubChem CID 91889759) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
PubChem CID91889759
Molecular FormulaC21H19Cl2N3O3
Molecular Weight432.31 g/mol
Exact Mass431.08
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)c1cc2n(n1)CC(c1ccc(Cl)cc1)OC2
InChIInChI=1S/C21H19Cl2N3O3/c1-12-7-17(19(28-2)9-16(12)23)24-21(27)18-8-15-11-29-20(10-26(15)25-18)13-3-5-14(22)6-4-13/h3-9,20H,10-11H2,1-2H3,(H,24,27)
InChIKeyRPITYKLUPROUNL-UHFFFAOYSA-N
XLogP5.03
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.31
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99745240
6-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91889818
(6S)-N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99753891
6-(4-chlorophenyl)-N-[(4-ethylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91889807
6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91889768
6-(4-fluorophenyl)-N-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91894491
N-(4-chloro-2-methoxy-5-methylphenyl)-1H-pyrazole-4-carboxamide
CID 43532961
N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyltriazole-4-carboxamide
CID 51174918
2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270356
(6S)-6-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99758552
N-(4-chloro-2-methoxy-5-methylphenyl)-6-(cyclopropylamino)-2-methylpyrimidine-4-carboxamide
CID 109360950
N-(4-chloro-2-methoxy-5-methylphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55883534

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (CID 91889759) is N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is COc1cc(Cl)c(C)cc1NC(=O)c1cc2n(n1)CC(c1ccc(Cl)cc1)OC2.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is RPITYKLUPROUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3/c1-12-7-17(19(28-2)9-16(12)23)24-21(27)18-8-15-11-29-20(10-26(15)25-18)13-3-5-14(22)6-4-13/h3-9,20H,10-11H2,1-2H3,(H,24,27).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 432.31 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 91889759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).