[[amino-(4-tert-butylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C17H19F3N4O2 — CID 2807785

IUPAC[[amino-(4-tert-butylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1cc(C(=O)ON=C(N)c2ccc(C(C)(C)C)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C17H19F3N4O2/c1-16(2,3)11-7-5-10(6-8-11)14(21)23-26-15(25)12-9-24(4)22-13(12)17(18,19)20/h5-9H,1-4H3,(H2,21,23)
InChIKeyHWGOCFIRFNYTDJ-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.21
Rot. Bonds3

About [[amino-(4-tert-butylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

[[amino-(4-tert-butylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 2807785) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is [[amino-(4-tert-butylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[[amino-(4-tert-butylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID2807785
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name[[amino-(4-tert-butylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCn1cc(C(=O)ON=C(N)c2ccc(C(C)(C)C)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C17H19F3N4O2/c1-16(2,3)11-7-5-10(6-8-11)14(21)23-26-15(25)12-9-24(4)22-13(12)17(18,19)20/h5-9H,1-4H3,(H2,21,23)
InChIKeyHWGOCFIRFNYTDJ-UHFFFAOYSA-N
XLogP3.21
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.21
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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Related Compounds

1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 28557165
O1-{[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}-3,5-di(trifluoromethyl)benzene-1-carbohydroximamide
CID 6280679
[(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 9583642
Cyto3A10
CID 5714313
[(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 9583696
O1-{[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}-4-(trifluoromethyl)benzene-1-carbohydroximamide
CID 5923764
1-benzyl-3-tert-butyl-1H-pyrazole-4-carboxylic acid
CID 33782579
Ethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 146827829
[(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] 1-phenyl-5-propylpyrazole-4-carboxylate
CID 5900187
[[Amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2807983
[[Amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2807984
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 21039551

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-tert-butylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of [[amino-(4-tert-butylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 2807785) is [[amino-(4-tert-butylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for [[amino-(4-tert-butylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for [[amino-(4-tert-butylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is Cn1cc(C(=O)ON=C(N)c2ccc(C(C)(C)C)cc2)c(C(F)(F)F)n1.
What is the InChIKey of [[amino-(4-tert-butylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is HWGOCFIRFNYTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c1-16(2,3)11-7-5-10(6-8-11)14(21)23-26-15(25)12-9-24(4)22-13(12)17(18,19)20/h5-9H,1-4H3,(H2,21,23).
What are the key properties of [[amino-(4-tert-butylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
[[amino-(4-tert-butylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 368.36 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-tert-butylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2807785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).