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

C15H14ClF3N4O2 — CID 19290074

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)O/N=C(\N)c1ccccc1
InChIInChI=1S/C15H14ClF3N4O2/c1-9-12(16)13(15(17,18)19)21-23(9)8-7-11(24)25-22-14(20)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,20,22)
InChIKeyDDQYNEYPTZKXQV-UHFFFAOYSA-N
MW374.75 g/mol
LogP3.12
Rot. Bonds5

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

[(Z)-[amino(phenyl)methylidene]amino] 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (PubChem CID 19290074) has the molecular formula C15H14ClF3N4O2 and a molecular weight of 374.75 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
PubChem CID19290074
Molecular FormulaC15H14ClF3N4O2
Molecular Weight374.75 g/mol
Exact Mass374.08
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)O/N=C(\N)c1ccccc1
InChIInChI=1S/C15H14ClF3N4O2/c1-9-12(16)13(15(17,18)19)21-23(9)8-7-11(24)25-22-14(20)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,20,22)
InChIKeyDDQYNEYPTZKXQV-UHFFFAOYSA-N
XLogP3.12
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 53.12
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-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (CID 19290074) is [(Z)-[amino(phenyl)methylidene]amino] 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)O/N=C(\N)c1ccccc1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The InChIKey is DDQYNEYPTZKXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O2/c1-9-12(16)13(15(17,18)19)21-23(9)8-7-11(24)25-22-14(20)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,20,22).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
[(Z)-[amino(phenyl)methylidene]amino] 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate has a molecular weight of 374.75 g/mol, XLogP of 3.12, 5 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-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 19290074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).