1-[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-propan-2-yloxyphenyl]-2-(1H-pyrazol-5-yl)ethanone

C22H23N5O4 — CID 59746170

IUPAC1-[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-propan-2-yloxyphenyl]-2-(1H-pyrazol-5-yl)ethanone
SMILESCC(C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Cc2ccn[nH]2)c1
InChIInChI=1S/C22H23N5O4/c1-14(2)30-17-8-15(20(28)10-16-4-5-25-26-16)9-18(11-17)31-21-13-23-19(12-24-21)22(29)27-6-3-7-27/h4-5,8-9,11-14H,3,6-7,10H2,1-2H3,(H,25,26)
InChIKeyYUFCCBHKUAYWAQ-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.05
Rot. Bonds8

About 1-[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-propan-2-yloxyphenyl]-2-(1H-pyrazol-5-yl)ethanone

1-[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-propan-2-yloxyphenyl]-2-(1H-pyrazol-5-yl)ethanone (PubChem CID 59746170) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-propan-2-yloxyphenyl]-2-(1H-pyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-propan-2-yloxyphenyl]-2-(1H-pyrazol-5-yl)ethanone
PubChem CID59746170
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name1-[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-propan-2-yloxyphenyl]-2-(1H-pyrazol-5-yl)ethanone
SMILESCC(C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Cc2ccn[nH]2)c1
InChIInChI=1S/C22H23N5O4/c1-14(2)30-17-8-15(20(28)10-16-4-5-25-26-16)9-18(11-17)31-21-13-23-19(12-24-21)22(29)27-6-3-7-27/h4-5,8-9,11-14H,3,6-7,10H2,1-2H3,(H,25,26)
InChIKeyYUFCCBHKUAYWAQ-UHFFFAOYSA-N
XLogP3.05
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide
CID 53482140
3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-hydroxybenzoic acid
CID 67489556
[(Z)-1-[[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S,3S)-3-hydroxybutan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 163937289
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide
CID 143391745
[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 58065509
3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-N-[(Z)-3-(difluoromethylamino)prop-2-enimidoyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 162561192
3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid
CID 163632565
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
CID 143391741
3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-(oxolan-3-yloxy)benzoic acid
CID 67315157
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-(4,5-dihydro-1,3-thiazol-2-yl)-5-propan-2-yloxybenzamide
CID 70831898
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide
CID 11662060
(3-propan-2-yloxyphenyl)-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methanone
CID 45172268

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-propan-2-yloxyphenyl]-2-(1H-pyrazol-5-yl)ethanone?
The IUPAC name of 1-[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-propan-2-yloxyphenyl]-2-(1H-pyrazol-5-yl)ethanone (CID 59746170) is 1-[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-propan-2-yloxyphenyl]-2-(1H-pyrazol-5-yl)ethanone.
What is the SMILES notation for 1-[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-propan-2-yloxyphenyl]-2-(1H-pyrazol-5-yl)ethanone?
The canonical SMILES for 1-[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-propan-2-yloxyphenyl]-2-(1H-pyrazol-5-yl)ethanone is CC(C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Cc2ccn[nH]2)c1.
What is the InChIKey of 1-[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-propan-2-yloxyphenyl]-2-(1H-pyrazol-5-yl)ethanone?
The InChIKey is YUFCCBHKUAYWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-14(2)30-17-8-15(20(28)10-16-4-5-25-26-16)9-18(11-17)31-21-13-23-19(12-24-21)22(29)27-6-3-7-27/h4-5,8-9,11-14H,3,6-7,10H2,1-2H3,(H,25,26).
What are the key properties of 1-[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-propan-2-yloxyphenyl]-2-(1H-pyrazol-5-yl)ethanone?
1-[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-propan-2-yloxyphenyl]-2-(1H-pyrazol-5-yl)ethanone has a molecular weight of 421.46 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-propan-2-yloxyphenyl]-2-(1H-pyrazol-5-yl)ethanone is sourced from PubChem (CID 59746170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).