2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid

C24H31N3O4 — CID 134602931

IUPAC2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2CC2CC=CC=N2)c1
InChIInChI=1S/C24H31N3O4/c1-17(2)15-30-21-10-7-8-18(12-21)22-13-20(16-31-24(3,4)23(28)29)26-27(22)14-19-9-5-6-11-25-19/h5-8,10-13,17,19H,9,14-16H2,1-4H3,(H,28,29)
InChIKeyZKXWFFPUXWLCPQ-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.36
Rot. Bonds10

About 2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid

2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 134602931) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
PubChem CID134602931
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2CC2CC=CC=N2)c1
InChIInChI=1S/C24H31N3O4/c1-17(2)15-30-21-10-7-8-18(12-21)22-13-20(16-31-24(3,4)23(28)29)26-27(22)14-19-9-5-6-11-25-19/h5-8,10-13,17,19H,9,14-16H2,1-4H3,(H,28,29)
InChIKeyZKXWFFPUXWLCPQ-UHFFFAOYSA-N
XLogP4.36
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587136
3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one
CID 161014450
2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
CID 135136940
2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587004
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
2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587161
(3S)-3-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-3-methylpentan-2-one;(3R)-3-[[5-(3-cyclopropyloxyphenyl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-3-methylpentan-2-one;3-[[5-(3-methoxyphenyl)-1-(2-propan-2-yloxyphenyl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-methyl-3-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]butan-2-one
CID 159219400
[3-[3-(2-methylpropoxy)phenyl]phenyl] acetate
CID 91802880
3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-(3,5-dimethoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[5-(3-cyclopropyloxyphenyl)-1-[[2-(dimethylamino)phenyl]methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 138553075
ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one
CID 176935151
2-[[1-[(Z,2Z)-2-(1-chloroethylidene)pent-3-enyl]-5-[3-(methanesulfonamido)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 166957497

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 134602931) is 2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is CC(C)COc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2CC2CC=CC=N2)c1.
What is the InChIKey of 2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is ZKXWFFPUXWLCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-17(2)15-30-21-10-7-8-18(12-21)22-13-20(16-31-24(3,4)23(28)29)26-27(22)14-19-9-5-6-11-25-19/h5-8,10-13,17,19H,9,14-16H2,1-4H3,(H,28,29).
What are the key properties of 2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 425.53 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 134602931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).