6-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

C21H20ClN3O2 — CID 91889726

IUPAC6-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cc3n(n2)CC(c2ccc(Cl)cc2)OC3)c1
InChIInChI=1S/C21H20ClN3O2/c1-13-7-14(2)9-17(8-13)23-21(26)19-10-18-12-27-20(11-25(18)24-19)15-3-5-16(22)6-4-15/h3-10,20H,11-12H2,1-2H3,(H,23,26)
InChIKeyVRGHYPZHQIHNFE-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.68
Rot. Bonds3

About 6-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

6-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (PubChem CID 91889726) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
PubChem CID91889726
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name6-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cc3n(n2)CC(c2ccc(Cl)cc2)OC3)c1
InChIInChI=1S/C21H20ClN3O2/c1-13-7-14(2)9-17(8-13)23-21(26)19-10-18-12-27-20(11-25(18)24-19)15-3-5-16(22)6-4-15/h3-10,20H,11-12H2,1-2H3,(H,23,26)
InChIKeyVRGHYPZHQIHNFE-UHFFFAOYSA-N
XLogP4.68
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (CID 91889726) is 6-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is Cc1cc(C)cc(NC(=O)c2cc3n(n2)CC(c2ccc(Cl)cc2)OC3)c1.
What is the InChIKey of 6-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is VRGHYPZHQIHNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-13-7-14(2)9-17(8-13)23-21(26)19-10-18-12-27-20(11-25(18)24-19)15-3-5-16(22)6-4-15/h3-10,20H,11-12H2,1-2H3,(H,23,26).
What are the key properties of 6-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
6-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 381.86 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 91889726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).