3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C17H17ClFN3O2 — CID 130380483

IUPAC3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCc1cc(Cl)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OCCC2
InChIInChI=1S/C17H17ClFN3O2/c1-9-7-12(18)13(19)8-11(9)14-15(16(23)20-10-3-4-10)21-22-5-2-6-24-17(14)22/h7-8,10H,2-6H2,1H3,(H,20,23)
InChIKeyAIIYPFJZLRJGEL-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.33
Rot. Bonds3

About 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 130380483) has the molecular formula C17H17ClFN3O2 and a molecular weight of 349.79 g/mol. Its IUPAC name is 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID130380483
Molecular FormulaC17H17ClFN3O2
Molecular Weight349.79 g/mol
Exact Mass349.10
IUPAC Name3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCc1cc(Cl)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OCCC2
InChIInChI=1S/C17H17ClFN3O2/c1-9-7-12(18)13(19)8-11(9)14-15(16(23)20-10-3-4-10)21-22-5-2-6-24-17(14)22/h7-8,10H,2-6H2,1H3,(H,20,23)
InChIKeyAIIYPFJZLRJGEL-UHFFFAOYSA-N
XLogP3.33
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 130380483) is 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is Cc1cc(Cl)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OCCC2.
What is the InChIKey of 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is AIIYPFJZLRJGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2/c1-9-7-12(18)13(19)8-11(9)14-15(16(23)20-10-3-4-10)21-22-5-2-6-24-17(14)22/h7-8,10H,2-6H2,1H3,(H,20,23).
What are the key properties of 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 349.79 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 130380483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).