3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C16H12ClF4N3O2 — CID 130380482

IUPAC3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESO=C(NC1CC1)c1nn2c(c1-c1cc(F)c(Cl)cc1F)OCC(F)(F)C2
InChIInChI=1S/C16H12ClF4N3O2/c17-9-4-10(18)8(3-11(9)19)12-13(14(25)22-7-1-2-7)23-24-5-16(20,21)6-26-15(12)24/h3-4,7H,1-2,5-6H2,(H,22,25)
InChIKeyWSISMBBKFDPNKB-UHFFFAOYSA-N
MW389.74 g/mol
LogP3.40
Rot. Bonds3

About 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide

3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 130380482) has the molecular formula C16H12ClF4N3O2 and a molecular weight of 389.74 g/mol. Its IUPAC name is 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID130380482
Molecular FormulaC16H12ClF4N3O2
Molecular Weight389.74 g/mol
Exact Mass389.06
IUPAC Name3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESO=C(NC1CC1)c1nn2c(c1-c1cc(F)c(Cl)cc1F)OCC(F)(F)C2
InChIInChI=1S/C16H12ClF4N3O2/c17-9-4-10(18)8(3-11(9)19)12-13(14(25)22-7-1-2-7)23-24-5-16(20,21)6-26-15(12)24/h3-4,7H,1-2,5-6H2,(H,22,25)
InChIKeyWSISMBBKFDPNKB-UHFFFAOYSA-N
XLogP3.40
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.74
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

US10323042, Example 7
CID 130366728
US10323042, Example 3
CID 130366739
US10323042, Example 1
CID 130366758
US10323042, Example 32
CID 130380505
US10323042, Example 51
CID 130380512
US10323042, Example 44
CID 130380575
US10738063, Example 58
CID 155884362
azetidin-1-yl-[3-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;hydrochloride
CID 145949856
US10323042, Example 4
CID 130366734
US10323042, Example 5
CID 130366740
US10323042, Example 11
CID 130366747
US10323042, Example 8
CID 130380356

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 130380482) is 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide is O=C(NC1CC1)c1nn2c(c1-c1cc(F)c(Cl)cc1F)OCC(F)(F)C2.
What is the InChIKey of 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is WSISMBBKFDPNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4N3O2/c17-9-4-10(18)8(3-11(9)19)12-13(14(25)22-7-1-2-7)23-24-5-16(20,21)6-26-15(12)24/h3-4,7H,1-2,5-6H2,(H,22,25).
What are the key properties of 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 389.74 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 130380482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).