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

C20H18N6O3 — CID 90636459

IUPAC3-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCOc1cccc(-c2cc(C(=O)N3CCC(Oc4nccnc4C#N)C3)[nH]n2)c1
InChIInChI=1S/C20H18N6O3/c1-28-14-4-2-3-13(9-14)16-10-17(25-24-16)20(27)26-8-5-15(12-26)29-19-18(11-21)22-6-7-23-19/h2-4,6-7,9-10,15H,5,8,12H2,1H3,(H,24,25)
InChIKeyDBMDKXFAPDWVMH-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.04
Rot. Bonds5

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

3-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 90636459) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 3-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID90636459
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name3-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCOc1cccc(-c2cc(C(=O)N3CCC(Oc4nccnc4C#N)C3)[nH]n2)c1
InChIInChI=1S/C20H18N6O3/c1-28-14-4-2-3-13(9-14)16-10-17(25-24-16)20(27)26-8-5-15(12-26)29-19-18(11-21)22-6-7-23-19/h2-4,6-7,9-10,15H,5,8,12H2,1H3,(H,24,25)
InChIKeyDBMDKXFAPDWVMH-UHFFFAOYSA-N
XLogP2.04
TPSA117.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 90636842
3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636629
[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90636845
3-[1-(6-methoxy-1H-indole-2-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91628023
(4-aminopiperidin-1-yl)-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 66485063
3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636515
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 90637026
3-[1-(1H-indole-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626740
3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100754415
3-[1-(3-bromobenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636527
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997868
3-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626783

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 90636459) is 3-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is COc1cccc(-c2cc(C(=O)N3CCC(Oc4nccnc4C#N)C3)[nH]n2)c1.
What is the InChIKey of 3-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is DBMDKXFAPDWVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-28-14-4-2-3-13(9-14)16-10-17(25-24-16)20(27)26-8-5-15(12-26)29-19-18(11-21)22-6-7-23-19/h2-4,6-7,9-10,15H,5,8,12H2,1H3,(H,24,25).
What are the key properties of 3-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
3-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 390.40 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 90636459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).