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

C49H54ClN5O9 — CID 138553075

IUPAC3-[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
SMILESCOc1cc(OC)cc(-c2cc(COC(C)(C)C(=O)O)nn2Cc2cccc(CC(C)(OCc3cc(-c4cccc(OC5CC5)c4)n(Cc4ccccc4N(C)C)n3)C(=O)O)c2Cl)c1
InChIInChI=1S/C49H54ClN5O9/c1-48(2,46(56)57)62-29-36-24-44(35-21-40(60-6)25-41(22-35)61-7)55(51-36)28-34-15-10-14-32(45(34)50)26-49(3,47(58)59)63-30-37-23-43(31-13-11-16-39(20-31)64-38-18-19-38)54(52-37)27-33-12-8-9-17-42(33)53(4)5/h8-17,20-25,38H,18-19,26-30H2,1-7H3,(H,56,57)(H,58,59)
InChIKeyFFDCHVYZTWTOJX-UHFFFAOYSA-N
MW892.45 g/mol
LogP8.77
Rot. Bonds21

About 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

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 (PubChem CID 138553075) has the molecular formula C49H54ClN5O9 and a molecular weight of 892.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID138553075
Molecular FormulaC49H54ClN5O9
Molecular Weight892.45 g/mol
Exact Mass891.36
IUPAC Name3-[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
SMILESCOc1cc(OC)cc(-c2cc(COC(C)(C)C(=O)O)nn2Cc2cccc(CC(C)(OCc3cc(-c4cccc(OC5CC5)c4)n(Cc4ccccc4N(C)C)n3)C(=O)O)c2Cl)c1
InChIInChI=1S/C49H54ClN5O9/c1-48(2,46(56)57)62-29-36-24-44(35-21-40(60-6)25-41(22-35)61-7)55(51-36)28-34-15-10-14-32(45(34)50)26-49(3,47(58)59)63-30-37-23-43(31-13-11-16-39(20-31)64-38-18-19-38)54(52-37)27-33-12-8-9-17-42(33)53(4)5/h8-17,20-25,38H,18-19,26-30H2,1-7H3,(H,56,57)(H,58,59)
InChIKeyFFDCHVYZTWTOJX-UHFFFAOYSA-N
XLogP8.77
TPSA159.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.45
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OC)cc(-c2cc(COC(C)(C)C(=O)O)nn2Cc2cccc(CC(C)(OCc3cc(-c4cccc(OC5CC5)c4)n(Cc4ccccc4N(C)C)n3)C(=O)O)c2Cl)c1.
What is the InChIKey of 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?
The InChIKey is FFDCHVYZTWTOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54ClN5O9/c1-48(2,46(56)57)62-29-36-24-44(35-21-40(60-6)25-41(22-35)61-7)55(51-36)28-34-15-10-14-32(45(34)50)26-49(3,47(58)59)63-30-37-23-43(31-13-11-16-39(20-31)64-38-18-19-38)54(52-37)27-33-12-8-9-17-42(33)53(4)5/h8-17,20-25,38H,18-19,26-30H2,1-7H3,(H,56,57)(H,58,59).
What are the key properties of 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?
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 has a molecular weight of 892.45 g/mol, XLogP of 8.77, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138553075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).