ethyl 3-hydroxy-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]cyclobutane-1-carboxylate

C22H23N3O4 — CID 146658371

IUPACethyl 3-hydroxy-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(O)(c2cccc(COc3ccc(-c4ccn[nH]4)nc3)c2)C1
InChIInChI=1S/C22H23N3O4/c1-2-28-21(26)16-11-22(27,12-16)17-5-3-4-15(10-17)14-29-18-6-7-19(23-13-18)20-8-9-24-25-20/h3-10,13,16,27H,2,11-12,14H2,1H3,(H,24,25)
InChIKeyURDIMIKJNSMAGD-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.21
Rot. Bonds7

About ethyl 3-hydroxy-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]cyclobutane-1-carboxylate

ethyl 3-hydroxy-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]cyclobutane-1-carboxylate (PubChem CID 146658371) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]cyclobutane-1-carboxylate
PubChem CID146658371
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Nameethyl 3-hydroxy-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(O)(c2cccc(COc3ccc(-c4ccn[nH]4)nc3)c2)C1
InChIInChI=1S/C22H23N3O4/c1-2-28-21(26)16-11-22(27,12-16)17-5-3-4-15(10-17)14-29-18-6-7-19(23-13-18)20-8-9-24-25-20/h3-10,13,16,27H,2,11-12,14H2,1H3,(H,24,25)
InChIKeyURDIMIKJNSMAGD-UHFFFAOYSA-N
XLogP3.21
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-hydroxy-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

ethyl (E)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]prop-2-enoate
CID 142527004
5-[(3-methylphenyl)methoxy]-2-(1H-pyrazol-5-yl)pyridine
CID 130360604
ethyl 3-[2-[2-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]ethyl]-1,3-dioxolan-2-yl]benzoate
CID 155658213
ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate
CID 118951537
N-(2-methoxypropyl)-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanamide
CID 152802846
ethyl 3-[3-[[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]propanoate
CID 142526950
5-[(4-tert-butylphenyl)methoxy]-2-(1H-pyrazol-5-yl)pyridine
CID 155790764
2-[[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoyl]amino]methyl]benzoic acid
CID 148717921
ethyl 1-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]piperidine-4-carboxylate
CID 142526883
7-[2-oxo-2-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethyl]-2,6,7,8,9,9a-hexahydro-1H-3-benzazepine-5-carboxylic acid
CID 137487740
2-[5-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]indazol-1-yl]acetic acid
CID 142526512
2,2-dimethyl-3-[5-methyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoic acid
CID 154931184

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-hydroxy-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]cyclobutane-1-carboxylate (CID 146658371) is ethyl 3-hydroxy-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]cyclobutane-1-carboxylate is CCOC(=O)C1CC(O)(c2cccc(COc3ccc(-c4ccn[nH]4)nc3)c2)C1.
What is the InChIKey of ethyl 3-hydroxy-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]cyclobutane-1-carboxylate?
The InChIKey is URDIMIKJNSMAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-2-28-21(26)16-11-22(27,12-16)17-5-3-4-15(10-17)14-29-18-6-7-19(23-13-18)20-8-9-24-25-20/h3-10,13,16,27H,2,11-12,14H2,1H3,(H,24,25).
What are the key properties of ethyl 3-hydroxy-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]cyclobutane-1-carboxylate?
ethyl 3-hydroxy-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]cyclobutane-1-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 146658371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).