3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid

C21H26N2O4 — CID 123445649

IUPAC3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid
SMILESCC(C(=O)O)C(c1cccc(OCC2CC(Oc3ccn[nH]3)C2)c1)C1CC1
InChIInChI=1S/C21H26N2O4/c1-13(21(24)25)20(15-5-6-15)16-3-2-4-17(11-16)26-12-14-9-18(10-14)27-19-7-8-22-23-19/h2-4,7-8,11,13-15,18,20H,5-6,9-10,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyYNPOWIZPHVCEBK-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.86
Rot. Bonds9

About 3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid

3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid (PubChem CID 123445649) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid
PubChem CID123445649
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid
SMILESCC(C(=O)O)C(c1cccc(OCC2CC(Oc3ccn[nH]3)C2)c1)C1CC1
InChIInChI=1S/C21H26N2O4/c1-13(21(24)25)20(15-5-6-15)16-3-2-4-17(11-16)26-12-14-9-18(10-14)27-19-7-8-22-23-19/h2-4,7-8,11,13-15,18,20H,5-6,9-10,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyYNPOWIZPHVCEBK-UHFFFAOYSA-N
XLogP3.86
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301917
(2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid
CID 118296164
3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid
CID 123199473
(2S,3R)-3-cyclopropyl-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118296116
(2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301878
3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
CID 123594613
methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate
CID 118296138
(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methoxy]phenyl]propanoic acid
CID 122694590
methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate
CID 118301846
(2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid
CID 155071079
cyclopropane;2-methyl-3-[3-[(3-phenoxycyclobutyl)methoxy]phenyl]propanoic acid
CID 144899368
(2S,3R)-3-cyclopropyl-3-[3-[4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoic acid
CID 164822865

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid (CID 123445649) is 3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid is CC(C(=O)O)C(c1cccc(OCC2CC(Oc3ccn[nH]3)C2)c1)C1CC1.
What is the InChIKey of 3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid?
The InChIKey is YNPOWIZPHVCEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13(21(24)25)20(15-5-6-15)16-3-2-4-17(11-16)26-12-14-9-18(10-14)27-19-7-8-22-23-19/h2-4,7-8,11,13-15,18,20H,5-6,9-10,12H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid has a molecular weight of 370.45 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 123445649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).