(3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid

C23H20Cl2FN3O4 — CID 90094139

IUPAC(3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cc(OCC2CC2)n(-c2ccccc2F)n1)c1cccc(Cl)c1Cl
InChIInChI=1S/C23H20Cl2FN3O4/c24-15-5-3-4-14(22(15)25)17(11-21(30)31)27-23(32)18-10-20(33-12-13-8-9-13)29(28-18)19-7-2-1-6-16(19)26/h1-7,10,13,17H,8-9,11-12H2,(H,27,32)(H,30,31)/t17-/m0/s1
InChIKeyKJDUPNLWLMRKSF-KRWDZBQOSA-N
MW492.33 g/mol
LogP5.05
Rot. Bonds9

About (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid

(3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid (PubChem CID 90094139) has the molecular formula C23H20Cl2FN3O4 and a molecular weight of 492.33 g/mol. Its IUPAC name is (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid
PubChem CID90094139
Molecular FormulaC23H20Cl2FN3O4
Molecular Weight492.33 g/mol
Exact Mass491.08
IUPAC Name(3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cc(OCC2CC2)n(-c2ccccc2F)n1)c1cccc(Cl)c1Cl
InChIInChI=1S/C23H20Cl2FN3O4/c24-15-5-3-4-14(22(15)25)17(11-21(30)31)27-23(32)18-10-20(33-12-13-8-9-13)29(28-18)19-7-2-1-6-16(19)26/h1-7,10,13,17H,8-9,11-12H2,(H,27,32)(H,30,31)/t17-/m0/s1
InChIKeyKJDUPNLWLMRKSF-KRWDZBQOSA-N
XLogP5.05
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.33
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid
CID 90093749
(3S)-3-(2,3-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67362837
(3S)-3-(4-cyanophenyl)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid
CID 144600206
(3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 71257915
3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid
CID 71257645
(3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67362931
3-(2,3-dichlorophenyl)-3-[[1-(4-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid
CID 71257851
3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid
CID 90094246
(3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 71257428
(3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 90094194
(3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 90093922
(3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 71257911

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid?
The IUPAC name of (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid (CID 90094139) is (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid is O=C(O)C[C@H](NC(=O)c1cc(OCC2CC2)n(-c2ccccc2F)n1)c1cccc(Cl)c1Cl.
What is the InChIKey of (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid?
The InChIKey is KJDUPNLWLMRKSF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20Cl2FN3O4/c24-15-5-3-4-14(22(15)25)17(11-21(30)31)27-23(32)18-10-20(33-12-13-8-9-13)29(28-18)19-7-2-1-6-16(19)26/h1-7,10,13,17H,8-9,11-12H2,(H,27,32)(H,30,31)/t17-/m0/s1.
What are the key properties of (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid?
(3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid has a molecular weight of 492.33 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid is sourced from PubChem (CID 90094139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).