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

C25H25ClFN3O5 — CID 86705149

IUPACethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
SMILESCCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(C(C)=O)n[nH]1
InChIInChI=1S/C25H25ClFN3O5/c1-3-35-25(34)23(32)12-18(28-24(33)22-13-21(14(2)31)29-30-22)10-15-4-6-16(7-5-15)19-11-17(26)8-9-20(19)27/h4-9,11,13,18,23,32H,3,10,12H2,1-2H3,(H,28,33)(H,29,30)/t18-,23-/m1/s1
InChIKeyFGRUCPXHPSGFNM-WZONZLPQSA-N
MW501.94 g/mol
LogP3.73
Rot. Bonds10

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

ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate (PubChem CID 86705149) has the molecular formula C25H25ClFN3O5 and a molecular weight of 501.94 g/mol. Its IUPAC name is ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate.

Molecular Properties

Compound Nameethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
PubChem CID86705149
Molecular FormulaC25H25ClFN3O5
Molecular Weight501.94 g/mol
Exact Mass501.15
IUPAC Nameethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
SMILESCCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(C(C)=O)n[nH]1
InChIInChI=1S/C25H25ClFN3O5/c1-3-35-25(34)23(32)12-18(28-24(33)22-13-21(14(2)31)29-30-22)10-15-4-6-16(7-5-15)19-11-17(26)8-9-20(19)27/h4-9,11,13,18,23,32H,3,10,12H2,1-2H3,(H,28,33)(H,29,30)/t18-,23-/m1/s1
InChIKeyFGRUCPXHPSGFNM-WZONZLPQSA-N
XLogP3.73
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 53.73
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-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate?
The IUPAC name of ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate (CID 86705149) is ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate.
What is the SMILES notation for ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate?
The canonical SMILES for ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate is CCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)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-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate?
The InChIKey is FGRUCPXHPSGFNM-WZONZLPQSA-N. The full InChI is InChI=1S/C25H25ClFN3O5/c1-3-35-25(34)23(32)12-18(28-24(33)22-13-21(14(2)31)29-30-22)10-15-4-6-16(7-5-15)19-11-17(26)8-9-20(19)27/h4-9,11,13,18,23,32H,3,10,12H2,1-2H3,(H,28,33)(H,29,30)/t18-,23-/m1/s1.
What are the key properties of ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate?
ethyl (2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate has a molecular weight of 501.94 g/mol, XLogP of 3.73, 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-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate is sourced from PubChem (CID 86705149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).