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

C20H16Cl2FN3O2 — CID 91889820

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1cc2n(n1)CC(c1ccc(Cl)cc1)OC2
InChIInChI=1S/C20H16Cl2FN3O2/c21-14-4-2-13(3-5-14)19-10-26-15(11-28-19)8-18(25-26)20(27)24-9-12-1-6-17(23)16(22)7-12/h1-8,19H,9-11H2,(H,24,27)
InChIKeyMWYUCCIUVKGTOK-UHFFFAOYSA-N
MW420.27 g/mol
LogP4.53
Rot. Bonds4

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

N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (PubChem CID 91889820) has the molecular formula C20H16Cl2FN3O2 and a molecular weight of 420.27 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
PubChem CID91889820
Molecular FormulaC20H16Cl2FN3O2
Molecular Weight420.27 g/mol
Exact Mass419.06
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1cc2n(n1)CC(c1ccc(Cl)cc1)OC2
InChIInChI=1S/C20H16Cl2FN3O2/c21-14-4-2-13(3-5-14)19-10-26-15(11-28-19)8-18(25-26)20(27)24-9-12-1-6-17(23)16(22)7-12/h1-8,19H,9-11H2,(H,24,27)
InChIKeyMWYUCCIUVKGTOK-UHFFFAOYSA-N
XLogP4.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-Chlorophenyl)-N-(4-fluoro-2-methylphenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889753
3-tert-butyl-N-[(2S)-3-(3-chlorophenyl)-1-[[(1R,2R)-1-cyano-2-phenylmethoxypropyl]amino]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
CID 162651361
N-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 71086815
N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 71087146
3-(3-chlorophenyl)-1-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide
CID 71087841
US11072607, Example #5
CID 134607442
6-(4-Chlorophenyl)-N-(3,4-difluorophenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889748
[6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl][4-(4-fluorophenyl)piperazino]methanone
CID 91889706
6-(4-Chlorophenyl)-N-(3-fluorophenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889747
N-(3-Chloro-4-fluorophenyl)-6-(4-chlorophenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889751
6-(4-Chlorophenyl)-N-(3-fluoro-4-methylphenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889752
6-(4-Bromophenyl)-N-(3-fluorophenyl)-4H,6H,7H-pyrazolo[3,2-C][1,4]oxazine-2-carboxamide
CID 91889765

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (CID 91889820) is N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is O=C(NCc1ccc(F)c(Cl)c1)c1cc2n(n1)CC(c1ccc(Cl)cc1)OC2.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is MWYUCCIUVKGTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O2/c21-14-4-2-13(3-5-14)19-10-26-15(11-28-19)8-18(25-26)20(27)24-9-12-1-6-17(23)16(22)7-12/h1-8,19H,9-11H2,(H,24,27).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 420.27 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 91889820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).