[(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C13H10ClF3N4O2 — CID 21039551

IUPAC[(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1cc(C(=O)O/N=C(/N)c2ccc(Cl)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C13H10ClF3N4O2/c1-21-6-9(10(19-21)13(15,16)17)12(22)23-20-11(18)7-2-4-8(14)5-3-7/h2-6H,1H3,(H2,18,20)
InChIKeyAWVYTFCHSCTRLP-UHFFFAOYSA-N
MW346.70 g/mol
LogP2.57
Rot. Bonds3

About [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

[(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 21039551) has the molecular formula C13H10ClF3N4O2 and a molecular weight of 346.70 g/mol. Its IUPAC name is [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID21039551
Molecular FormulaC13H10ClF3N4O2
Molecular Weight346.70 g/mol
Exact Mass346.04
IUPAC Name[(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1cc(C(=O)O/N=C(/N)c2ccc(Cl)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C13H10ClF3N4O2/c1-21-6-9(10(19-21)13(15,16)17)12(22)23-20-11(18)7-2-4-8(14)5-3-7/h2-6H,1H3,(H2,18,20)
InChIKeyAWVYTFCHSCTRLP-UHFFFAOYSA-N
XLogP2.57
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 52.57
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'}

Analyze [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate 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 [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 21039551) is [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is Cn1cc(C(=O)O/N=C(/N)c2ccc(Cl)cc2)c(C(F)(F)F)n1.
What is the InChIKey of [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is AWVYTFCHSCTRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O2/c1-21-6-9(10(19-21)13(15,16)17)12(22)23-20-11(18)7-2-4-8(14)5-3-7/h2-6H,1H3,(H2,18,20).
What are the key properties of [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 346.70 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 21039551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).