1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone

C18H22N6O2 — CID 163302299

IUPAC1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)CC1
InChIInChI=1S/C18H22N6O2/c1-13(25)23-8-3-4-15(6-9-23)26-18-17-5-7-19-24(17)12-16(21-18)14-10-20-22(2)11-14/h5,7,10-12,15H,3-4,6,8-9H2,1-2H3/t15-/m0/s1
InChIKeyLPAWORBFDQGTEK-HNNXBMFYSA-N
MW354.41 g/mol
LogP1.91
Rot. Bonds3

About 1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone

1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone (PubChem CID 163302299) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone
PubChem CID163302299
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)CC1
InChIInChI=1S/C18H22N6O2/c1-13(25)23-8-3-4-15(6-9-23)26-18-17-5-7-19-24(17)12-16(21-18)14-10-20-22(2)11-14/h5,7,10-12,15H,3-4,6,8-9H2,1-2H3/t15-/m0/s1
InChIKeyLPAWORBFDQGTEK-HNNXBMFYSA-N
XLogP1.91
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-yn-1-one
CID 163301764
1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-yn-1-one
CID 163301962
tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
CID 163302037
1-[3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-en-1-one
CID 167070902
4-[(4S)-azepan-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine
CID 163301646
cis-(1S,3R)-N-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexan-1-amine
CID 163301689
tert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate
CID 163302274
tert-butyl 3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazetidine-1-carboxylate
CID 163301724
N-methyl-N-[(1S,3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclopentyl]prop-2-enamide
CID 163302325
1-[(3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
CID 163301693
1-[(1S,3R,5S)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
CID 169221612
(3S,5R)-N-methyl-5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyoxan-3-amine
CID 167070776

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone?
The IUPAC name of 1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone (CID 163302299) is 1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone.
What is the SMILES notation for 1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone?
The canonical SMILES for 1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone is CC(=O)N1CCC[C@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)CC1.
What is the InChIKey of 1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone?
The InChIKey is LPAWORBFDQGTEK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-13(25)23-8-3-4-15(6-9-23)26-18-17-5-7-19-24(17)12-16(21-18)14-10-20-22(2)11-14/h5,7,10-12,15H,3-4,6,8-9H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone?
1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone has a molecular weight of 354.41 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone is sourced from PubChem (CID 163302299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).