[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-4-carboxylate

C16H17F3N4O2 — CID 2807798

IUPAC[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-4-carboxylate
SMILESCCCc1nn(C)cc1C(=O)ON=C(N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N4O2/c1-3-4-13-12(9-23(2)21-13)15(24)25-22-14(20)10-5-7-11(8-6-10)16(17,18)19/h5-9H,3-4H2,1-2H3,(H2,20,22)
InChIKeyISLXAHSAVZJIKB-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.87
Rot. Bonds5

About [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-4-carboxylate

[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-4-carboxylate (PubChem CID 2807798) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-4-carboxylate
PubChem CID2807798
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-4-carboxylate
SMILESCCCc1nn(C)cc1C(=O)ON=C(N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N4O2/c1-3-4-13-12(9-23(2)21-13)15(24)25-22-14(20)10-5-7-11(8-6-10)16(17,18)19/h5-9H,3-4H2,1-2H3,(H2,20,22)
InChIKeyISLXAHSAVZJIKB-UHFFFAOYSA-N
XLogP2.87
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.87
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 [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-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

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
3-(2,4-difluorophenyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 43141375
1-benzyl-3-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid
CID 2463142
[[Amino-(4-tert-butylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 2807785
[(E)-[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate
CID 5703926
Cyto3A10
CID 5714313
1-Methyl-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 13692441
1-benzyl-5-ethyl-1H-pyrazole-4-carboxylic acid
CID 28532236
1-benzyl-5-propyl-1H-pyrazole-4-carboxylic acid
CID 29281471
[[1-Amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate
CID 2809245

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-4-carboxylate?
The IUPAC name of [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-4-carboxylate (CID 2807798) is [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-4-carboxylate.
What is the SMILES notation for [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-4-carboxylate?
The canonical SMILES for [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-4-carboxylate is CCCc1nn(C)cc1C(=O)ON=C(N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-4-carboxylate?
The InChIKey is ISLXAHSAVZJIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-3-4-13-12(9-23(2)21-13)15(24)25-22-14(20)10-5-7-11(8-6-10)16(17,18)19/h5-9H,3-4H2,1-2H3,(H2,20,22).
What are the key properties of [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-4-carboxylate?
[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-4-carboxylate has a molecular weight of 354.33 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 1-methyl-3-propylpyrazole-4-carboxylate is sourced from PubChem (CID 2807798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).