(3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid

C25H27ClFN3O5 — CID 71257915

IUPAC(3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)[C@H](O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nn1-c1ccccc1F
InChIInChI=1S/C25H27ClFN3O5/c1-25(2,3)21(31)14-35-22-12-19(29-30(22)20-11-7-6-10-17(20)27)24(34)28-18(13-23(32)33)15-8-4-5-9-16(15)26/h4-12,18,21,31H,13-14H2,1-3H3,(H,28,34)(H,32,33)/t18-,21+/m0/s1
InChIKeySRBDOOKRTABEIF-GHTZIAJQSA-N
MW503.96 g/mol
LogP4.40
Rot. Bonds9

About (3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid

(3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 71257915) has the molecular formula C25H27ClFN3O5 and a molecular weight of 503.96 g/mol. Its IUPAC name is (3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
PubChem CID71257915
Molecular FormulaC25H27ClFN3O5
Molecular Weight503.96 g/mol
Exact Mass503.16
IUPAC Name(3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)[C@H](O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nn1-c1ccccc1F
InChIInChI=1S/C25H27ClFN3O5/c1-25(2,3)21(31)14-35-22-12-19(29-30(22)20-11-7-6-10-17(20)27)24(34)28-18(13-23(32)33)15-8-4-5-9-16(15)26/h4-12,18,21,31H,13-14H2,1-3H3,(H,28,34)(H,32,33)/t18-,21+/m0/s1
InChIKeySRBDOOKRTABEIF-GHTZIAJQSA-N
XLogP4.40
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.96
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid (CID 71257915) is (3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is CC(C)(C)[C@H](O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nn1-c1ccccc1F.
What is the InChIKey of (3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?
The InChIKey is SRBDOOKRTABEIF-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H27ClFN3O5/c1-25(2,3)21(31)14-35-22-12-19(29-30(22)20-11-7-6-10-17(20)27)24(34)28-18(13-23(32)33)15-8-4-5-9-16(15)26/h4-12,18,21,31H,13-14H2,1-3H3,(H,28,34)(H,32,33)/t18-,21+/m0/s1.
What are the key properties of (3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid?
(3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 503.96 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71257915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).