[(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] (2S)-2-amino-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate

C19H23ClF3N5O2 — CID 154706664

IUPAC[(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] (2S)-2-amino-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate
SMILESCn1nc(C(F)(F)F)c(C[C@H](N)C(=O)O/N=C(\N)c2ccc(C(C)(C)C)cc2)c1Cl
InChIInChI=1S/C19H23ClF3N5O2/c1-18(2,3)11-7-5-10(6-8-11)16(25)27-30-17(29)13(24)9-12-14(19(21,22)23)26-28(4)15(12)20/h5-8,13H,9,24H2,1-4H3,(H2,25,27)/t13-/m0/s1
InChIKeyZTPQLYUWXCCSIA-ZDUSSCGKSA-N
MW445.87 g/mol
LogP3.12
Rot. Bonds5

About [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] (2S)-2-amino-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate

[(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] (2S)-2-amino-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate (PubChem CID 154706664) has the molecular formula C19H23ClF3N5O2 and a molecular weight of 445.87 g/mol. Its IUPAC name is [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] (2S)-2-amino-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] (2S)-2-amino-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate
PubChem CID154706664
Molecular FormulaC19H23ClF3N5O2
Molecular Weight445.87 g/mol
Exact Mass445.15
IUPAC Name[(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] (2S)-2-amino-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate
SMILESCn1nc(C(F)(F)F)c(C[C@H](N)C(=O)O/N=C(\N)c2ccc(C(C)(C)C)cc2)c1Cl
InChIInChI=1S/C19H23ClF3N5O2/c1-18(2,3)11-7-5-10(6-8-11)16(25)27-30-17(29)13(24)9-12-14(19(21,22)23)26-28(4)15(12)20/h5-8,13H,9,24H2,1-4H3,(H2,25,27)/t13-/m0/s1
InChIKeyZTPQLYUWXCCSIA-ZDUSSCGKSA-N
XLogP3.12
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] (2S)-2-amino-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] (2S)-2-amino-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate?
The IUPAC name of [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] (2S)-2-amino-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate (CID 154706664) is [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] (2S)-2-amino-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate.
What is the SMILES notation for [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] (2S)-2-amino-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate?
The canonical SMILES for [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] (2S)-2-amino-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate is Cn1nc(C(F)(F)F)c(C[C@H](N)C(=O)O/N=C(\N)c2ccc(C(C)(C)C)cc2)c1Cl.
What is the InChIKey of [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] (2S)-2-amino-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate?
The InChIKey is ZTPQLYUWXCCSIA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23ClF3N5O2/c1-18(2,3)11-7-5-10(6-8-11)16(25)27-30-17(29)13(24)9-12-14(19(21,22)23)26-28(4)15(12)20/h5-8,13H,9,24H2,1-4H3,(H2,25,27)/t13-/m0/s1.
What are the key properties of [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] (2S)-2-amino-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate?
[(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] (2S)-2-amino-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate has a molecular weight of 445.87 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] (2S)-2-amino-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 154706664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).