[(Z)-[amino(phenyl)methylidene]amino] 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate

C17H16BrF3N4O2 — CID 19290089

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESN/C(=N\OC(=O)CCn1nc(C(F)(F)F)c(Br)c1C1CC1)c1ccccc1
InChIInChI=1S/C17H16BrF3N4O2/c18-13-14(10-6-7-10)25(23-15(13)17(19,20)21)9-8-12(26)27-24-16(22)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,22,24)
InChIKeyLRXWZPFLQJTGFG-UHFFFAOYSA-N
MW445.24 g/mol
LogP3.80
Rot. Bonds6

About [(Z)-[amino(phenyl)methylidene]amino] 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate

[(Z)-[amino(phenyl)methylidene]amino] 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (PubChem CID 19290089) has the molecular formula C17H16BrF3N4O2 and a molecular weight of 445.24 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
PubChem CID19290089
Molecular FormulaC17H16BrF3N4O2
Molecular Weight445.24 g/mol
Exact Mass444.04
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESN/C(=N\OC(=O)CCn1nc(C(F)(F)F)c(Br)c1C1CC1)c1ccccc1
InChIInChI=1S/C17H16BrF3N4O2/c18-13-14(10-6-7-10)25(23-15(13)17(19,20)21)9-8-12(26)27-24-16(22)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,22,24)
InChIKeyLRXWZPFLQJTGFG-UHFFFAOYSA-N
XLogP3.80
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.24
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (CID 19290089) is [(Z)-[amino(phenyl)methylidene]amino] 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is N/C(=N\OC(=O)CCn1nc(C(F)(F)F)c(Br)c1C1CC1)c1ccccc1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The InChIKey is LRXWZPFLQJTGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N4O2/c18-13-14(10-6-7-10)25(23-15(13)17(19,20)21)9-8-12(26)27-24-16(22)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,22,24).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
[(Z)-[amino(phenyl)methylidene]amino] 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate has a molecular weight of 445.24 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 19290089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).