5-[(3R)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl]pyridine-3-carbonitrile

C16H18F2N4O — CID 142476186

IUPAC5-[(3R)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl]pyridine-3-carbonitrile
SMILESCC1(C(F)F)CCCN2CC[C@H](c3cncc(C#N)c3)N2C1=O
InChIInChI=1S/C16H18F2N4O/c1-16(14(17)18)4-2-5-21-6-3-13(22(21)15(16)23)12-7-11(8-19)9-20-10-12/h7,9-10,13-14H,2-6H2,1H3/t13-,16?/m1/s1
InChIKeyUCYWTJSYPAWQBD-JBZHPUCOSA-N
MW320.34 g/mol
LogP2.51
Rot. Bonds2

About 5-[(3R)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl]pyridine-3-carbonitrile

5-[(3R)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl]pyridine-3-carbonitrile (PubChem CID 142476186) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is 5-[(3R)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3R)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl]pyridine-3-carbonitrile
PubChem CID142476186
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name5-[(3R)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl]pyridine-3-carbonitrile
SMILESCC1(C(F)F)CCCN2CC[C@H](c3cncc(C#N)c3)N2C1=O
InChIInChI=1S/C16H18F2N4O/c1-16(14(17)18)4-2-5-21-6-3-13(22(21)15(16)23)12-7-11(8-19)9-20-10-12/h7,9-10,13-14H,2-6H2,1H3/t13-,16?/m1/s1
InChIKeyUCYWTJSYPAWQBD-JBZHPUCOSA-N
XLogP2.51
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one
CID 135383114
5-[(3S,9aR)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile
CID 142476151
5-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile
CID 166839494
3-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
CID 134600763
2-[(3R)-3-(5-fluoro-3-pyridinyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-6-yl]acetonitrile
CID 142476136
4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile
CID 135383082
5-[(3R,8R)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile
CID 134600840
3-[(3R)-6-ethyl-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
CID 139545532
5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile
CID 134600539
3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
CID 134589322
(3S)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545499
(3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545635

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[(3R)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl]pyridine-3-carbonitrile (CID 142476186) is 5-[(3R)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3R)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[(3R)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl]pyridine-3-carbonitrile is CC1(C(F)F)CCCN2CC[C@H](c3cncc(C#N)c3)N2C1=O.
What is the InChIKey of 5-[(3R)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl]pyridine-3-carbonitrile?
The InChIKey is UCYWTJSYPAWQBD-JBZHPUCOSA-N. The full InChI is InChI=1S/C16H18F2N4O/c1-16(14(17)18)4-2-5-21-6-3-13(22(21)15(16)23)12-7-11(8-19)9-20-10-12/h7,9-10,13-14H,2-6H2,1H3/t13-,16?/m1/s1.
What are the key properties of 5-[(3R)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl]pyridine-3-carbonitrile?
5-[(3R)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl]pyridine-3-carbonitrile has a molecular weight of 320.34 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 142476186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).