2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid

C27H35N3O4 — CID 134587136

IUPAC2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2Cc2cccc(N(C)C)c2)c1
InChIInChI=1S/C27H35N3O4/c1-19(2)17-33-24-12-8-10-21(14-24)25-15-22(18-34-27(3,4)26(31)32)28-30(25)16-20-9-7-11-23(13-20)29(5)6/h7-15,19H,16-18H2,1-6H3,(H,31,32)
InChIKeyJGBAQQPRYIWBBM-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.08
Rot. Bonds11

About 2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid

2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 134587136) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
PubChem CID134587136
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2Cc2cccc(N(C)C)c2)c1
InChIInChI=1S/C27H35N3O4/c1-19(2)17-33-24-12-8-10-21(14-24)25-15-22(18-34-27(3,4)26(31)32)28-30(25)16-20-9-7-11-23(13-20)29(5)6/h7-15,19H,16-18H2,1-6H3,(H,31,32)
InChIKeyJGBAQQPRYIWBBM-UHFFFAOYSA-N
XLogP5.08
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
CID 135136940
2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134602931
methyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate
CID 134587008
3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one
CID 161014450
2-[[5-(3,5-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587150
2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587145
3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 155476152
2-[[1-[(Z,2Z)-2-(1-chloroethylidene)pent-3-enyl]-5-[3-(methanesulfonamido)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 166957497
2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 70806398
2-[3-(dimethylamino)phenoxy]propanoic acid
CID 22683634
2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide
CID 159013486
[3-[3-(2-methylpropoxy)phenyl]phenyl] acetate
CID 91802880

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 134587136) is 2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is CC(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2Cc2cccc(N(C)C)c2)c1.
What is the InChIKey of 2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is JGBAQQPRYIWBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-19(2)17-33-24-12-8-10-21(14-24)25-15-22(18-34-27(3,4)26(31)32)28-30(25)16-20-9-7-11-23(13-20)29(5)6/h7-15,19H,16-18H2,1-6H3,(H,31,32).
What are the key properties of 2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 465.59 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 134587136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).