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

C22H21N5O5 — CID 122252453

IUPAC2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
SMILESCOc1cc(-c2cc(C(=O)N3CC(Oc4cc(C#N)ccn4)C3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O5/c1-29-18-7-14(8-19(30-2)21(18)31-3)16-9-17(26-25-16)22(28)27-11-15(12-27)32-20-6-13(10-23)4-5-24-20/h4-9,15H,11-12H2,1-3H3,(H,25,26)
InChIKeyVLDRFVXRFAOJSF-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.27
Rot. Bonds7

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

2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 122252453) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is 2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID122252453
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Name2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
SMILESCOc1cc(-c2cc(C(=O)N3CC(Oc4cc(C#N)ccn4)C3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O5/c1-29-18-7-14(8-19(30-2)21(18)31-3)16-9-17(26-25-16)22(28)27-11-15(12-27)32-20-6-13(10-23)4-5-24-20/h4-9,15H,11-12H2,1-3H3,(H,25,26)
InChIKeyVLDRFVXRFAOJSF-UHFFFAOYSA-N
XLogP2.27
TPSA122.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 122251472
3-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636629
3-[(4-cyano-2-pyridinyl)oxy]-N-(2,3-dimethoxyphenyl)azetidine-1-carboxamide
CID 122252567
2-[1-[2-(2-methoxyphenoxy)acetyl]azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252345
(3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 122259902
2-[1-[3-(2-methoxyphenyl)-1-methylpyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252461
methyl 4-[3-[(4-cyano-2-pyridinyl)oxy]azetidine-1-carbonyl]benzoate
CID 122252236
6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one
CID 86265508
(4-pyrimidin-2-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90558812
2-[1-(8-methoxy-2-oxochromene-3-carbonyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252443
2-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252256
2-[1-(1-methyl-6-oxopyridazine-3-carbonyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252219

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile (CID 122252453) is 2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile is COc1cc(-c2cc(C(=O)N3CC(Oc4cc(C#N)ccn4)C3)[nH]n2)cc(OC)c1OC.
What is the InChIKey of 2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is VLDRFVXRFAOJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-29-18-7-14(8-19(30-2)21(18)31-3)16-9-17(26-25-16)22(28)27-11-15(12-27)32-20-6-13(10-23)4-5-24-20/h4-9,15H,11-12H2,1-3H3,(H,25,26).
What are the key properties of 2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile?
2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 435.44 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 122252453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).