5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide

C16H17F3N4O — CID 2042115

IUPAC5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NN=Cc2ccc(C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C16H17F3N4O/c1-15(2,3)13-8-12(21-22-13)14(24)23-20-9-10-4-6-11(7-5-10)16(17,18)19/h4-9H,1-3H3,(H,21,22)(H,23,24)
InChIKeySLTLPYYFPLCKHO-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.49
Rot. Bonds3

About 5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 2042115) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID2042115
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NN=Cc2ccc(C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C16H17F3N4O/c1-15(2,3)13-8-12(21-22-13)14(24)23-20-9-10-4-6-11(7-5-10)16(17,18)19/h4-9H,1-3H3,(H,21,22)(H,23,24)
InChIKeySLTLPYYFPLCKHO-UHFFFAOYSA-N
XLogP3.49
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5405278
5-tert-butyl-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 5412739
5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135514234
5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1351155
5-tert-butyl-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135909108
5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6863416
5-tert-butyl-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
CID 5332549
5-tert-butyl-N-[(2-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 760685
5-tert-butyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5345393
[4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 3461065
N-[[4-(trifluoromethyl)phenyl]methylideneamino]pyrazine-2-carboxamide
CID 939997
N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridine-2-carboxamide
CID 6879061

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide (CID 2042115) is 5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)NN=Cc2ccc(C(F)(F)F)cc2)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is SLTLPYYFPLCKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O/c1-15(2,3)13-8-12(21-22-13)14(24)23-20-9-10-4-6-11(7-5-10)16(17,18)19/h4-9H,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 338.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 2042115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).