methyl 2-[2-(3,5-dichloropyrazin-2-yl)-5-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]acetate

C21H20Cl2N4O3 — CID 166521809

IUPACmethyl 2-[2-(3,5-dichloropyrazin-2-yl)-5-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1cc(-c2cnn(C3CCCCO3)c2)ccc1-c1ncc(Cl)nc1Cl
InChIInChI=1S/C21H20Cl2N4O3/c1-29-19(28)9-14-8-13(5-6-16(14)20-21(23)26-17(22)11-24-20)15-10-25-27(12-15)18-4-2-3-7-30-18/h5-6,8,10-12,18H,2-4,7,9H2,1H3
InChIKeyHXKUNRKRKSALSR-UHFFFAOYSA-N
MW447.32 g/mol
LogP4.73
Rot. Bonds5

About methyl 2-[2-(3,5-dichloropyrazin-2-yl)-5-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]acetate

methyl 2-[2-(3,5-dichloropyrazin-2-yl)-5-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]acetate (PubChem CID 166521809) has the molecular formula C21H20Cl2N4O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is methyl 2-[2-(3,5-dichloropyrazin-2-yl)-5-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3,5-dichloropyrazin-2-yl)-5-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]acetate
PubChem CID166521809
Molecular FormulaC21H20Cl2N4O3
Molecular Weight447.32 g/mol
Exact Mass446.09
IUPAC Namemethyl 2-[2-(3,5-dichloropyrazin-2-yl)-5-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1cc(-c2cnn(C3CCCCO3)c2)ccc1-c1ncc(Cl)nc1Cl
InChIInChI=1S/C21H20Cl2N4O3/c1-29-19(28)9-14-8-13(5-6-16(14)20-21(23)26-17(22)11-24-20)15-10-25-27(12-15)18-4-2-3-7-30-18/h5-6,8,10-12,18H,2-4,7,9H2,1H3
InChIKeyHXKUNRKRKSALSR-UHFFFAOYSA-N
XLogP4.73
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(3,5-dichloropyrazin-2-yl)-5-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]acetate with MolForge

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Related Compounds

3-chloro-9-[1-(oxan-2-yl)pyrazol-4-yl]-6,7-dihydro-[3]benzoxepino[4,5-b]pyridine
CID 166173787
N-fluoro-2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline
CID 156756104
4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde
CID 162696460
4-(2,4-dichlorophenyl)-1-(oxan-2-yl)pyrazole
CID 122561537
6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]pyridine-2-carbonitrile
CID 165117179
methyl 3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazole-6-carboxylate
CID 166385160
potassium;6-chloro-4-fluoro-2-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]pyridine;hydride
CID 174144733
N-methyl-8-[1-(oxan-2-yl)pyrazol-4-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-6H-isochromeno[3,4-b]pyrazin-3-amine
CID 166173768
5-[1-(oxan-2-yl)pyrazol-4-yl]pyridin-2-amine
CID 171770243
5-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazine
CID 156699099
N,N-dimethyl-5-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]pyridin-2-amine
CID 126430312
2-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]benzaldehyde
CID 176914480

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,5-dichloropyrazin-2-yl)-5-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]acetate?
The IUPAC name of methyl 2-[2-(3,5-dichloropyrazin-2-yl)-5-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]acetate (CID 166521809) is methyl 2-[2-(3,5-dichloropyrazin-2-yl)-5-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(3,5-dichloropyrazin-2-yl)-5-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-(3,5-dichloropyrazin-2-yl)-5-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]acetate is COC(=O)Cc1cc(-c2cnn(C3CCCCO3)c2)ccc1-c1ncc(Cl)nc1Cl.
What is the InChIKey of methyl 2-[2-(3,5-dichloropyrazin-2-yl)-5-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]acetate?
The InChIKey is HXKUNRKRKSALSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3/c1-29-19(28)9-14-8-13(5-6-16(14)20-21(23)26-17(22)11-24-20)15-10-25-27(12-15)18-4-2-3-7-30-18/h5-6,8,10-12,18H,2-4,7,9H2,1H3.
What are the key properties of methyl 2-[2-(3,5-dichloropyrazin-2-yl)-5-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]acetate?
methyl 2-[2-(3,5-dichloropyrazin-2-yl)-5-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]acetate has a molecular weight of 447.32 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,5-dichloropyrazin-2-yl)-5-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]acetate is sourced from PubChem (CID 166521809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).