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

C16H19FN4O — CID 142476136

IUPAC2-[(3R)-3-(5-fluoro-3-pyridinyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-6-yl]acetonitrile
SMILESCC1(CC#N)CCCN2CC[C@H](c3cncc(F)c3)N2C1=O
InChIInChI=1S/C16H19FN4O/c1-16(5-6-18)4-2-7-20-8-3-14(21(20)15(16)22)12-9-13(17)11-19-10-12/h9-11,14H,2-5,7-8H2,1H3/t14-,16?/m1/s1
InChIKeySNPHPCKNSGKBHO-IURRXHLWSA-N
MW302.35 g/mol
LogP2.42
Rot. Bonds2

About 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

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 (PubChem CID 142476136) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3R)-3-(5-fluoro-3-pyridinyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-6-yl]acetonitrile
PubChem CID142476136
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name2-[(3R)-3-(5-fluoro-3-pyridinyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-6-yl]acetonitrile
SMILESCC1(CC#N)CCCN2CC[C@H](c3cncc(F)c3)N2C1=O
InChIInChI=1S/C16H19FN4O/c1-16(5-6-18)4-2-7-20-8-3-14(21(20)15(16)22)12-9-13(17)11-19-10-12/h9-11,14H,2-5,7-8H2,1H3/t14-,16?/m1/s1
InChIKeySNPHPCKNSGKBHO-IURRXHLWSA-N
XLogP2.42
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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
(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
(3S)-3-(5-fluoro-3-pyridinyl)-6-methyl-6-(2,2,2-trifluoroethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 134600443
2-[(3S)-3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetonitrile
CID 139545623
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
3-[(3R)-6-ethyl-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
CID 139545532
(3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545620
3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
CID 134589322
(3S,6R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545555
(3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545556
4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile
CID 135383082

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(CC#N)CCCN2CC[C@H](c3cncc(F)c3)N2C1=O.
What is the InChIKey of 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?
The InChIKey is SNPHPCKNSGKBHO-IURRXHLWSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-16(5-6-18)4-2-7-20-8-3-14(21(20)15(16)22)12-9-13(17)11-19-10-12/h9-11,14H,2-5,7-8H2,1H3/t14-,16?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 302.35 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142476136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).