3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid

C25H26ClN5O6 — CID 67972337

IUPAC3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid
SMILESO=C(NN(Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)O)c1cc(C(=O)N2CCC(O)C2)[nH]n1
InChIInChI=1S/C25H26ClN5O6/c26-18-3-1-2-17(10-18)16-6-4-15(5-7-16)12-31(14-22(33)25(36)37)29-23(34)20-11-21(28-27-20)24(35)30-9-8-19(32)13-30/h1-7,10-11,19,22,32-33H,8-9,12-14H2,(H,27,28)(H,29,34)(H,36,37)
InChIKeySCSXDUOQRBPERV-UHFFFAOYSA-N
MW527.97 g/mol
LogP1.53
Rot. Bonds9

About 3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid

3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid (PubChem CID 67972337) has the molecular formula C25H26ClN5O6 and a molecular weight of 527.97 g/mol. Its IUPAC name is 3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid
PubChem CID67972337
Molecular FormulaC25H26ClN5O6
Molecular Weight527.97 g/mol
Exact Mass527.16
IUPAC Name3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid
SMILESO=C(NN(Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)O)c1cc(C(=O)N2CCC(O)C2)[nH]n1
InChIInChI=1S/C25H26ClN5O6/c26-18-3-1-2-17(10-18)16-6-4-15(5-7-16)12-31(14-22(33)25(36)37)29-23(34)20-11-21(28-27-20)24(35)30-9-8-19(32)13-30/h1-7,10-11,19,22,32-33H,8-9,12-14H2,(H,27,28)(H,29,34)(H,36,37)
InChIKeySCSXDUOQRBPERV-UHFFFAOYSA-N
XLogP1.53
TPSA159.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.97
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid (CID 67972337) is 3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid is O=C(NN(Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)O)c1cc(C(=O)N2CCC(O)C2)[nH]n1.
What is the InChIKey of 3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid?
The InChIKey is SCSXDUOQRBPERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O6/c26-18-3-1-2-17(10-18)16-6-4-15(5-7-16)12-31(14-22(33)25(36)37)29-23(34)20-11-21(28-27-20)24(35)30-9-8-19(32)13-30/h1-7,10-11,19,22,32-33H,8-9,12-14H2,(H,27,28)(H,29,34)(H,36,37).
What are the key properties of 3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid?
3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid has a molecular weight of 527.97 g/mol, XLogP of 1.53, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 67972337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).