[2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]carbamic acid

C14H19F2N5O3 — CID 174219322

IUPAC[2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]carbamic acid
SMILESCN1C(=O)C(NC(=O)O)CCn2nc(CCN3CC(F)(F)C3)cc21
InChIInChI=1S/C14H19F2N5O3/c1-19-11-6-9(2-4-20-7-14(15,16)8-20)18-21(11)5-3-10(12(19)22)17-13(23)24/h6,10,17H,2-5,7-8H2,1H3,(H,23,24)
InChIKeyKUBRNQJCWUAKAB-UHFFFAOYSA-N
MW343.33 g/mol
LogP0.38
Rot. Bonds4

About [2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]carbamic acid

[2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]carbamic acid (PubChem CID 174219322) has the molecular formula C14H19F2N5O3 and a molecular weight of 343.33 g/mol. Its IUPAC name is [2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]carbamic acid.

Molecular Properties

Compound Name[2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]carbamic acid
PubChem CID174219322
Molecular FormulaC14H19F2N5O3
Molecular Weight343.33 g/mol
Exact Mass343.15
IUPAC Name[2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]carbamic acid
SMILESCN1C(=O)C(NC(=O)O)CCn2nc(CCN3CC(F)(F)C3)cc21
InChIInChI=1S/C14H19F2N5O3/c1-19-11-6-9(2-4-20-7-14(15,16)8-20)18-21(11)5-3-10(12(19)22)17-13(23)24/h6,10,17H,2-5,7-8H2,1H3,(H,23,24)
InChIKeyKUBRNQJCWUAKAB-UHFFFAOYSA-N
XLogP0.38
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]carbamic acid?
The IUPAC name of [2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]carbamic acid (CID 174219322) is [2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]carbamic acid.
What is the SMILES notation for [2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]carbamic acid?
The canonical SMILES for [2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]carbamic acid is CN1C(=O)C(NC(=O)O)CCn2nc(CCN3CC(F)(F)C3)cc21.
What is the InChIKey of [2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]carbamic acid?
The InChIKey is KUBRNQJCWUAKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N5O3/c1-19-11-6-9(2-4-20-7-14(15,16)8-20)18-21(11)5-3-10(12(19)22)17-13(23)24/h6,10,17H,2-5,7-8H2,1H3,(H,23,24).
What are the key properties of [2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]carbamic acid?
[2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]carbamic acid has a molecular weight of 343.33 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,3-difluoroazetidin-1-yl)ethyl]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]carbamic acid is sourced from PubChem (CID 174219322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).