1-tert-butyl-N-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C17H20F3N3O2 — CID 1473473

IUPAC1-tert-butyl-N-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cnn(C(C)(C)C)c2C(F)(F)F)c1
InChIInChI=1S/C17H20F3N3O2/c1-16(2,3)23-14(17(18,19)20)13(10-22-23)15(24)21-9-11-6-5-7-12(8-11)25-4/h5-8,10H,9H2,1-4H3,(H,21,24)
InChIKeyVBPPJVGLAWVMRY-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.60
Rot. Bonds4

About 1-tert-butyl-N-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-tert-butyl-N-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 1473473) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-tert-butyl-N-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID1473473
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name1-tert-butyl-N-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cnn(C(C)(C)C)c2C(F)(F)F)c1
InChIInChI=1S/C17H20F3N3O2/c1-16(2,3)23-14(17(18,19)20)13(10-22-23)15(24)21-9-11-6-5-7-12(8-11)25-4/h5-8,10H,9H2,1-4H3,(H,21,24)
InChIKeyVBPPJVGLAWVMRY-UHFFFAOYSA-N
XLogP3.60
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 1473473) is 1-tert-butyl-N-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1cccc(CNC(=O)c2cnn(C(C)(C)C)c2C(F)(F)F)c1.
What is the InChIKey of 1-tert-butyl-N-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is VBPPJVGLAWVMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-16(2,3)23-14(17(18,19)20)13(10-22-23)15(24)21-9-11-6-5-7-12(8-11)25-4/h5-8,10H,9H2,1-4H3,(H,21,24).
What are the key properties of 1-tert-butyl-N-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-tert-butyl-N-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 355.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 1473473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).