phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate

C21H20ClFN4O3 — CID 167117374

IUPACphenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate
SMILESCCn1ncc(Cl)c1-c1cc(F)cc(C(=O)NCC(N)C(=O)Oc2ccccc2)c1
InChIInChI=1S/C21H20ClFN4O3/c1-2-27-19(17(22)11-26-27)13-8-14(10-15(23)9-13)20(28)25-12-18(24)21(29)30-16-6-4-3-5-7-16/h3-11,18H,2,12,24H2,1H3,(H,25,28)
InChIKeyXZRAGLHXCWWHIP-UHFFFAOYSA-N
MW430.87 g/mol
LogP3.03
Rot. Bonds7

About phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate

phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate (PubChem CID 167117374) has the molecular formula C21H20ClFN4O3 and a molecular weight of 430.87 g/mol. Its IUPAC name is phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate.

Molecular Properties

Compound Namephenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate
PubChem CID167117374
Molecular FormulaC21H20ClFN4O3
Molecular Weight430.87 g/mol
Exact Mass430.12
IUPAC Namephenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate
SMILESCCn1ncc(Cl)c1-c1cc(F)cc(C(=O)NCC(N)C(=O)Oc2ccccc2)c1
InChIInChI=1S/C21H20ClFN4O3/c1-2-27-19(17(22)11-26-27)13-8-14(10-15(23)9-13)20(28)25-12-18(24)21(29)30-16-6-4-3-5-7-16/h3-11,18H,2,12,24H2,1H3,(H,25,28)
InChIKeyXZRAGLHXCWWHIP-UHFFFAOYSA-N
XLogP3.03
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate
CID 164526941
(2-oxo-2-pyrrolidin-1-ylethyl) 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate
CID 167117426
3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid
CID 164526916
(2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid
CID 164527065
2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527008
ethyl (2R)-2-amino-3-[[3-(2-ethylphenyl)-5-fluorobenzoyl]amino]propanoate
CID 164527000
(2R)-2-amino-3-[[3-(2-ethylphenyl)-5-fluorobenzoyl]amino]propanoic acid
CID 164526841
3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527745
(2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527264
3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid
CID 164527031
benzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate
CID 164526873
2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527255

Frequently Asked Questions

What is the IUPAC name of phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate?
The IUPAC name of phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate (CID 167117374) is phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate.
What is the SMILES notation for phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate?
The canonical SMILES for phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate is CCn1ncc(Cl)c1-c1cc(F)cc(C(=O)NCC(N)C(=O)Oc2ccccc2)c1.
What is the InChIKey of phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate?
The InChIKey is XZRAGLHXCWWHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3/c1-2-27-19(17(22)11-26-27)13-8-14(10-15(23)9-13)20(28)25-12-18(24)21(29)30-16-6-4-3-5-7-16/h3-11,18H,2,12,24H2,1H3,(H,25,28).
What are the key properties of phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate?
phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate has a molecular weight of 430.87 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate is sourced from PubChem (CID 167117374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).