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

C16H14ClF2N3O2 — CID 130380357

IUPAC3-(4-chloro-3-fluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESO=C(NC1CC1)c1nn2c(c1-c1ccc(Cl)c(F)c1)OCC(F)C2
InChIInChI=1S/C16H14ClF2N3O2/c17-11-4-1-8(5-12(11)19)13-14(15(23)20-10-2-3-10)21-22-6-9(18)7-24-16(13)22/h1,4-5,9-10H,2-3,6-7H2,(H,20,23)
InChIKeyMKFKTQOJJMIDOC-UHFFFAOYSA-N
MW353.76 g/mol
LogP2.97
Rot. Bonds3

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

3-(4-chloro-3-fluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 130380357) has the molecular formula C16H14ClF2N3O2 and a molecular weight of 353.76 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID130380357
Molecular FormulaC16H14ClF2N3O2
Molecular Weight353.76 g/mol
Exact Mass353.07
IUPAC Name3-(4-chloro-3-fluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESO=C(NC1CC1)c1nn2c(c1-c1ccc(Cl)c(F)c1)OCC(F)C2
InChIInChI=1S/C16H14ClF2N3O2/c17-11-4-1-8(5-12(11)19)13-14(15(23)20-10-2-3-10)21-22-6-9(18)7-24-16(13)22/h1,4-5,9-10H,2-3,6-7H2,(H,20,23)
InChIKeyMKFKTQOJJMIDOC-UHFFFAOYSA-N
XLogP2.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 130380357) is 3-(4-chloro-3-fluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is O=C(NC1CC1)c1nn2c(c1-c1ccc(Cl)c(F)c1)OCC(F)C2.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is MKFKTQOJJMIDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N3O2/c17-11-4-1-8(5-12(11)19)13-14(15(23)20-10-2-3-10)21-22-6-9(18)7-24-16(13)22/h1,4-5,9-10H,2-3,6-7H2,(H,20,23).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
3-(4-chloro-3-fluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 353.76 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 130380357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).