[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate

C21H18ClF3N4O2 — CID 6280853

IUPAC[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate
SMILESCCCc1c(C(=O)O/N=C(\N)c2ccc(C(F)(F)F)cc2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClF3N4O2/c1-2-3-18-17(12-27-29(18)16-10-8-15(22)9-11-16)20(30)31-28-19(26)13-4-6-14(7-5-13)21(23,24)25/h4-12H,2-3H2,1H3,(H2,26,28)
InChIKeyIQZKRATVRBJWRG-UHFFFAOYSA-N
MW450.85 g/mol
LogP4.97
Rot. Bonds6

About [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate

[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate (PubChem CID 6280853) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate
PubChem CID6280853
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate
SMILESCCCc1c(C(=O)O/N=C(\N)c2ccc(C(F)(F)F)cc2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClF3N4O2/c1-2-3-18-17(12-27-29(18)16-10-8-15(22)9-11-16)20(30)31-28-19(26)13-4-6-14(7-5-13)21(23,24)25/h4-12H,2-3H2,1H3,(H2,26,28)
InChIKeyIQZKRATVRBJWRG-UHFFFAOYSA-N
XLogP4.97
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 54.97
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-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate?
The IUPAC name of [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate (CID 6280853) is [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate.
What is the SMILES notation for [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate?
The canonical SMILES for [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate is CCCc1c(C(=O)O/N=C(\N)c2ccc(C(F)(F)F)cc2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate?
The InChIKey is IQZKRATVRBJWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c1-2-3-18-17(12-27-29(18)16-10-8-15(22)9-11-16)20(30)31-28-19(26)13-4-6-14(7-5-13)21(23,24)25/h4-12H,2-3H2,1H3,(H2,26,28).
What are the key properties of [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate?
[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate has a molecular weight of 450.85 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylate is sourced from PubChem (CID 6280853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).