5-[[2-[(2S)-butan-2-yl]oxyphenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

C18H22N4O — CID 164635448

IUPAC5-[[2-[(2S)-butan-2-yl]oxyphenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
SMILESCC[C@H](C)Oc1ccccc1CN1CCn2nc(C#N)cc2C1
InChIInChI=1S/C18H22N4O/c1-3-14(2)23-18-7-5-4-6-15(18)12-21-8-9-22-17(13-21)10-16(11-19)20-22/h4-7,10,14H,3,8-9,12-13H2,1-2H3/t14-/m0/s1
InChIKeyOSEGDJPYWGMQNE-AWEZNQCLSA-N
MW310.40 g/mol
LogP2.95
Rot. Bonds5

About 5-[[2-[(2S)-butan-2-yl]oxyphenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

5-[[2-[(2S)-butan-2-yl]oxyphenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile (PubChem CID 164635448) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 5-[[2-[(2S)-butan-2-yl]oxyphenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[2-[(2S)-butan-2-yl]oxyphenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
PubChem CID164635448
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name5-[[2-[(2S)-butan-2-yl]oxyphenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
SMILESCC[C@H](C)Oc1ccccc1CN1CCn2nc(C#N)cc2C1
InChIInChI=1S/C18H22N4O/c1-3-14(2)23-18-7-5-4-6-15(18)12-21-8-9-22-17(13-21)10-16(11-19)20-22/h4-7,10,14H,3,8-9,12-13H2,1-2H3/t14-/m0/s1
InChIKeyOSEGDJPYWGMQNE-AWEZNQCLSA-N
XLogP2.95
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-phenylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
CID 131902160
formic acid;5-[[2-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
CID 154911817
2-benzyl-5-[(2,4-dimethoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 72851753
1-butan-2-yloxy-2-ethylbenzene
CID 64763289
5-ethylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
CID 131909147
[1-[(2-butan-2-yloxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91763901
5-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 137452745
5-[2-(3-ethoxyphenoxy)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
CID 50972490
5-[(2-methylphenyl)methyl]-2-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118048262
6-propan-2-yl-5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
CID 170771966
N-[[2-[(2R)-butan-2-yl]oxyphenyl]methyl]ethanamine
CID 92983672
5-(2-pyrazol-1-ylpropanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
CID 119068617

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2S)-butan-2-yl]oxyphenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[2-[(2S)-butan-2-yl]oxyphenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile (CID 164635448) is 5-[[2-[(2S)-butan-2-yl]oxyphenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[2-[(2S)-butan-2-yl]oxyphenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[2-[(2S)-butan-2-yl]oxyphenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile is CC[C@H](C)Oc1ccccc1CN1CCn2nc(C#N)cc2C1.
What is the InChIKey of 5-[[2-[(2S)-butan-2-yl]oxyphenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile?
The InChIKey is OSEGDJPYWGMQNE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O/c1-3-14(2)23-18-7-5-4-6-15(18)12-21-8-9-22-17(13-21)10-16(11-19)20-22/h4-7,10,14H,3,8-9,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of 5-[[2-[(2S)-butan-2-yl]oxyphenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile?
5-[[2-[(2S)-butan-2-yl]oxyphenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile has a molecular weight of 310.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2S)-butan-2-yl]oxyphenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile is sourced from PubChem (CID 164635448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).