1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone

C21H23N5O3 — CID 95823289

IUPAC1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESCOc1cccc(Oc2nccnc2[C@H]2CCCN(C(=O)Cn3cccn3)C2)c1
InChIInChI=1S/C21H23N5O3/c1-28-17-6-2-7-18(13-17)29-21-20(22-9-10-23-21)16-5-3-11-25(14-16)19(27)15-26-12-4-8-24-26/h2,4,6-10,12-13,16H,3,5,11,14-15H2,1H3/t16-/m0/s1
InChIKeyJPCYJIGTUWQSFW-INIZCTEOSA-N
MW393.45 g/mol
LogP2.88
Rot. Bonds6

About 1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone

1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 95823289) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID95823289
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESCOc1cccc(Oc2nccnc2[C@H]2CCCN(C(=O)Cn3cccn3)C2)c1
InChIInChI=1S/C21H23N5O3/c1-28-17-6-2-7-18(13-17)29-21-20(22-9-10-23-21)16-5-3-11-25(14-16)19(27)15-26-12-4-8-24-26/h2,4,6-10,12-13,16H,3,5,11,14-15H2,1H3/t16-/m0/s1
InChIKeyJPCYJIGTUWQSFW-INIZCTEOSA-N
XLogP2.88
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 95823286
3-chloro-1-[3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 175656810
1-[(3R)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 95822132
1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 95822131
3-methoxy-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 110256428
3-chloro-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 175656949
1-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95821922
1-[4-[3-(2-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 95823308
2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 175656534
[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 95822457
N-[4-[3-(1-butanoylpiperidin-3-yl)pyrazin-2-yl]oxyphenyl]acetamide
CID 110256263
[3-[3-(3-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 110256734

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone (CID 95823289) is 1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone is COc1cccc(Oc2nccnc2[C@H]2CCCN(C(=O)Cn3cccn3)C2)c1.
What is the InChIKey of 1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is JPCYJIGTUWQSFW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-28-17-6-2-7-18(13-17)29-21-20(22-9-10-23-21)16-5-3-11-25(14-16)19(27)15-26-12-4-8-24-26/h2,4,6-10,12-13,16H,3,5,11,14-15H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 393.45 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 95823289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).