ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate

C25H26ClN3O5 — CID 86705152

IUPACethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
SMILESCCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(C(C)=O)n[nH]1
InChIInChI=1S/C25H26ClN3O5/c1-3-34-25(33)23(31)13-20(27-24(32)22-14-21(15(2)30)28-29-22)11-16-7-9-17(10-8-16)18-5-4-6-19(26)12-18/h4-10,12,14,20,23,31H,3,11,13H2,1-2H3,(H,27,32)(H,28,29)/t20-,23-/m1/s1
InChIKeyNGQWGKJYJFGUOS-NFBKMPQASA-N
MW483.95 g/mol
LogP3.59
Rot. Bonds10

About ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate

ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate (PubChem CID 86705152) has the molecular formula C25H26ClN3O5 and a molecular weight of 483.95 g/mol. Its IUPAC name is ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate.

Molecular Properties

Compound Nameethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
PubChem CID86705152
Molecular FormulaC25H26ClN3O5
Molecular Weight483.95 g/mol
Exact Mass483.16
IUPAC Nameethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
SMILESCCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(C(C)=O)n[nH]1
InChIInChI=1S/C25H26ClN3O5/c1-3-34-25(33)23(31)13-20(27-24(32)22-14-21(15(2)30)28-29-22)11-16-7-9-17(10-8-16)18-5-4-6-19(26)12-18/h4-10,12,14,20,23,31H,3,11,13H2,1-2H3,(H,27,32)(H,28,29)/t20-,23-/m1/s1
InChIKeyNGQWGKJYJFGUOS-NFBKMPQASA-N
XLogP3.59
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate?
The IUPAC name of ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate (CID 86705152) is ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate.
What is the SMILES notation for ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate?
The canonical SMILES for ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate is CCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(C(C)=O)n[nH]1.
What is the InChIKey of ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate?
The InChIKey is NGQWGKJYJFGUOS-NFBKMPQASA-N. The full InChI is InChI=1S/C25H26ClN3O5/c1-3-34-25(33)23(31)13-20(27-24(32)22-14-21(15(2)30)28-29-22)11-16-7-9-17(10-8-16)18-5-4-6-19(26)12-18/h4-10,12,14,20,23,31H,3,11,13H2,1-2H3,(H,27,32)(H,28,29)/t20-,23-/m1/s1.
What are the key properties of ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate?
ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate has a molecular weight of 483.95 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate is sourced from PubChem (CID 86705152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).