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

C17H16ClF2N3O2 — CID 130380356

IUPAC3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCc1cc(Cl)ccc1-c1c(C(=O)NC2CC2)nn2c1OCC(F)(F)C2
InChIInChI=1S/C17H16ClF2N3O2/c1-9-6-10(18)2-5-12(9)13-14(15(24)21-11-3-4-11)22-23-7-17(19,20)8-25-16(13)23/h2,5-6,11H,3-4,7-8H2,1H3,(H,21,24)
InChIKeyRQKJDWFZSBVQSW-UHFFFAOYSA-N
MW367.78 g/mol
LogP3.43
Rot. Bonds3

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

3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 130380356) has the molecular formula C17H16ClF2N3O2 and a molecular weight of 367.78 g/mol. Its IUPAC name is 3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID130380356
Molecular FormulaC17H16ClF2N3O2
Molecular Weight367.78 g/mol
Exact Mass367.09
IUPAC Name3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCc1cc(Cl)ccc1-c1c(C(=O)NC2CC2)nn2c1OCC(F)(F)C2
InChIInChI=1S/C17H16ClF2N3O2/c1-9-6-10(18)2-5-12(9)13-14(15(24)21-11-3-4-11)22-23-7-17(19,20)8-25-16(13)23/h2,5-6,11H,3-4,7-8H2,1H3,(H,21,24)
InChIKeyRQKJDWFZSBVQSW-UHFFFAOYSA-N
XLogP3.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.78
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of 3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 130380356) is 3-(4-chloro-2-methylphenyl)-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-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for 3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide is Cc1cc(Cl)ccc1-c1c(C(=O)NC2CC2)nn2c1OCC(F)(F)C2.
What is the InChIKey of 3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is RQKJDWFZSBVQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N3O2/c1-9-6-10(18)2-5-12(9)13-14(15(24)21-11-3-4-11)22-23-7-17(19,20)8-25-16(13)23/h2,5-6,11H,3-4,7-8H2,1H3,(H,21,24).
What are the key properties of 3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
3-(4-chloro-2-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 367.78 g/mol, XLogP of 3.43, 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-methylphenyl)-N-cyclopropyl-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 130380356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).