3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C22H22N6O5 — CID 90636629

IUPAC3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCOc1cc(-c2cc(C(=O)N3CCC(Oc4nccnc4C#N)C3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C22H22N6O5/c1-30-18-8-13(9-19(31-2)20(18)32-3)15-10-16(27-26-15)22(29)28-7-4-14(12-28)33-21-17(11-23)24-5-6-25-21/h5-6,8-10,14H,4,7,12H2,1-3H3,(H,26,27)
InChIKeyLTCAPCYHGSUYDO-UHFFFAOYSA-N
MW450.46 g/mol
LogP2.06
Rot. Bonds7

About 3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 90636629) has the molecular formula C22H22N6O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is 3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID90636629
Molecular FormulaC22H22N6O5
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Name3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCOc1cc(-c2cc(C(=O)N3CCC(Oc4nccnc4C#N)C3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C22H22N6O5/c1-30-18-8-13(9-19(31-2)20(18)32-3)15-10-16(27-26-15)22(29)28-7-4-14(12-28)33-21-17(11-23)24-5-6-25-21/h5-6,8-10,14H,4,7,12H2,1-3H3,(H,26,27)
InChIKeyLTCAPCYHGSUYDO-UHFFFAOYSA-N
XLogP2.06
TPSA135.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636459
(4-pyrimidin-2-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90558812
3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636515
[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90636845
2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252453
(3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 122259902
[3-(triazol-2-yl)pyrrolidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 121019080
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 90636842
3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100754415
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 90637026
3-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626783
3-[1-(1H-indole-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626740

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 90636629) is 3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is COc1cc(-c2cc(C(=O)N3CCC(Oc4nccnc4C#N)C3)[nH]n2)cc(OC)c1OC.
What is the InChIKey of 3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is LTCAPCYHGSUYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5/c1-30-18-8-13(9-19(31-2)20(18)32-3)15-10-16(27-26-15)22(29)28-7-4-14(12-28)33-21-17(11-23)24-5-6-25-21/h5-6,8-10,14H,4,7,12H2,1-3H3,(H,26,27).
What are the key properties of 3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 450.46 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 90636629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).