(6R)-6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

C19H14BrClFN3O2 — CID 99745076

IUPAC(6R)-6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESO=C(Nc1cc(F)ccc1Cl)c1cc2n(n1)C[C@@H](c1ccc(Br)cc1)OC2
InChIInChI=1S/C19H14BrClFN3O2/c20-12-3-1-11(2-4-12)18-9-25-14(10-27-18)8-17(24-25)19(26)23-16-7-13(22)5-6-15(16)21/h1-8,18H,9-10H2,(H,23,26)/t18-/m0/s1
InChIKeyVCALWVBKXWVMSQ-SFHVURJKSA-N
MW450.70 g/mol
LogP4.96
Rot. Bonds3

About (6R)-6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

(6R)-6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (PubChem CID 99745076) has the molecular formula C19H14BrClFN3O2 and a molecular weight of 450.70 g/mol. Its IUPAC name is (6R)-6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name(6R)-6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
PubChem CID99745076
Molecular FormulaC19H14BrClFN3O2
Molecular Weight450.70 g/mol
Exact Mass448.99
IUPAC Name(6R)-6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESO=C(Nc1cc(F)ccc1Cl)c1cc2n(n1)C[C@@H](c1ccc(Br)cc1)OC2
InChIInChI=1S/C19H14BrClFN3O2/c20-12-3-1-11(2-4-12)18-9-25-14(10-27-18)8-17(24-25)19(26)23-16-7-13(22)5-6-15(16)21/h1-8,18H,9-10H2,(H,23,26)/t18-/m0/s1
InChIKeyVCALWVBKXWVMSQ-SFHVURJKSA-N
XLogP4.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.70
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91889768
(6R)-N-(3-fluorophenyl)-6-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 125127012
(6R)-N-(4-acetamidophenyl)-6-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 125126579
(6R)-6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99745240
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
6-(4-fluorophenyl)-N-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91894491
(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-ethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91889794
(6S)-6-(4-chlorophenyl)-N-cyclopropyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 99738797
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91894496
(6S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 125127965
6-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
CID 91889816

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of (6R)-6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (CID 99745076) is (6R)-6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for (6R)-6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for (6R)-6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is O=C(Nc1cc(F)ccc1Cl)c1cc2n(n1)C[C@@H](c1ccc(Br)cc1)OC2.
What is the InChIKey of (6R)-6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is VCALWVBKXWVMSQ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H14BrClFN3O2/c20-12-3-1-11(2-4-12)18-9-25-14(10-27-18)8-17(24-25)19(26)23-16-7-13(22)5-6-15(16)21/h1-8,18H,9-10H2,(H,23,26)/t18-/m0/s1.
What are the key properties of (6R)-6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
(6R)-6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 450.70 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-bromophenyl)-N-(2-chloro-5-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 99745076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).