(3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid

C25H29N3O5 — CID 129226749

IUPAC(3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)O)c2ccccc2)nn1CC(C)C
InChIInChI=1S/C25H29N3O5/c1-16(2)15-28-20(24-21(32-3)11-8-12-22(24)33-4)13-19(27-28)25(31)26-18(14-23(29)30)17-9-6-5-7-10-17/h5-13,16,18H,14-15H2,1-4H3,(H,26,31)(H,29,30)/t18-/m1/s1
InChIKeyWRBSPMMWRZSEGG-GOSISDBHSA-N
MW451.52 g/mol
LogP4.17
Rot. Bonds10

About (3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid

(3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 129226749) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is (3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID129226749
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name(3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)O)c2ccccc2)nn1CC(C)C
InChIInChI=1S/C25H29N3O5/c1-16(2)15-28-20(24-21(32-3)11-8-12-22(24)33-4)13-19(27-28)25(31)26-18(14-23(29)30)17-9-6-5-7-10-17/h5-13,16,18H,14-15H2,1-4H3,(H,26,31)(H,29,30)/t18-/m1/s1
InChIKeyWRBSPMMWRZSEGG-GOSISDBHSA-N
XLogP4.17
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid (CID 129226749) is (3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid is COc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)O)c2ccccc2)nn1CC(C)C.
What is the InChIKey of (3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is WRBSPMMWRZSEGG-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-16(2)15-28-20(24-21(32-3)11-8-12-22(24)33-4)13-19(27-28)25(31)26-18(14-23(29)30)17-9-6-5-7-10-17/h5-13,16,18H,14-15H2,1-4H3,(H,26,31)(H,29,30)/t18-/m1/s1.
What are the key properties of (3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid?
(3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 451.52 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 129226749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).