[(3S)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone

C20H20ClN5O2 — CID 95823148

IUPAC[(3S)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCC[C@H](c3nccnc3Oc3ccc(Cl)cc3)C2)cn1
InChIInChI=1S/C20H20ClN5O2/c1-25-12-15(11-24-25)20(27)26-10-2-3-14(13-26)18-19(23-9-8-22-18)28-17-6-4-16(21)5-7-17/h4-9,11-12,14H,2-3,10,13H2,1H3/t14-/m0/s1
InChIKeyHFBBMQWVHIJBPM-AWEZNQCLSA-N
MW397.87 g/mol
LogP3.68
Rot. Bonds4

About [(3S)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone

[(3S)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 95823148) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is [(3S)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID95823148
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name[(3S)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCC[C@H](c3nccnc3Oc3ccc(Cl)cc3)C2)cn1
InChIInChI=1S/C20H20ClN5O2/c1-25-12-15(11-24-25)20(27)26-10-2-3-14(13-26)18-19(23-9-8-22-18)28-17-6-4-16(21)5-7-17/h4-9,11-12,14H,2-3,10,13H2,1H3/t14-/m0/s1
InChIKeyHFBBMQWVHIJBPM-AWEZNQCLSA-N
XLogP3.68
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[3-(2-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110256626
2-amino-1-[(3R)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95823413
[(3S)-3-[3-(4-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 95823451
[(3R)-3-[3-(4-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-(5-pyrimidin-5-yl-3-pyridinyl)methanone
CID 124987464
(1-methylpyrazol-4-yl)-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 95845824
1-[(3R)-3-[3-(4-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95821906
[(3R)-3-[3-(2-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methanone
CID 125008764
[3-[3-(2-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methanone
CID 110151576
[(3R)-3-[3-(4-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-(oxan-4-yl)methanone
CID 95823111
(2-morpholin-4-yl-4-pyridinyl)-[3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 110151084
(1-methylpyrazol-4-yl)-[(3R)-3-(5-methyl-2-pyridinyl)piperidin-1-yl]methanone
CID 95824581
[3-[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110110996

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(3S)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone (CID 95823148) is [(3S)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CCC[C@H](c3nccnc3Oc3ccc(Cl)cc3)C2)cn1.
What is the InChIKey of [(3S)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is HFBBMQWVHIJBPM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-25-12-15(11-24-25)20(27)26-10-2-3-14(13-26)18-19(23-9-8-22-18)28-17-6-4-16(21)5-7-17/h4-9,11-12,14H,2-3,10,13H2,1H3/t14-/m0/s1.
What are the key properties of [(3S)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
[(3S)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 397.87 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[3-(4-chlorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 95823148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).