N-(3-tert-butyl-1-prop-2-enylpyrazol-5-yl)-2-fluoro-5-(trifluoromethyl)benzamide

C18H19F4N3O — CID 66643193

IUPACN-(3-tert-butyl-1-prop-2-enylpyrazol-5-yl)-2-fluoro-5-(trifluoromethyl)benzamide
SMILESC=CCn1nc(C(C)(C)C)cc1NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C18H19F4N3O/c1-5-8-25-15(10-14(24-25)17(2,3)4)23-16(26)12-9-11(18(20,21)22)6-7-13(12)19/h5-7,9-10H,1,8H2,2-4H3,(H,23,26)
InChIKeyXNQCTOVUVMIKGD-UHFFFAOYSA-N
MW369.36 g/mol
LogP4.78
Rot. Bonds4

About N-(3-tert-butyl-1-prop-2-enylpyrazol-5-yl)-2-fluoro-5-(trifluoromethyl)benzamide

N-(3-tert-butyl-1-prop-2-enylpyrazol-5-yl)-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 66643193) has the molecular formula C18H19F4N3O and a molecular weight of 369.36 g/mol. Its IUPAC name is N-(3-tert-butyl-1-prop-2-enylpyrazol-5-yl)-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-prop-2-enylpyrazol-5-yl)-2-fluoro-5-(trifluoromethyl)benzamide
PubChem CID66643193
Molecular FormulaC18H19F4N3O
Molecular Weight369.36 g/mol
Exact Mass369.15
IUPAC NameN-(3-tert-butyl-1-prop-2-enylpyrazol-5-yl)-2-fluoro-5-(trifluoromethyl)benzamide
SMILESC=CCn1nc(C(C)(C)C)cc1NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C18H19F4N3O/c1-5-8-25-15(10-14(24-25)17(2,3)4)23-16(26)12-9-11(18(20,21)22)6-7-13(12)19/h5-7,9-10H,1,8H2,2-4H3,(H,23,26)
InChIKeyXNQCTOVUVMIKGD-UHFFFAOYSA-N
XLogP4.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-prop-2-enylpyrazol-5-yl)-2-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-tert-butyl-1-prop-2-enylpyrazol-5-yl)-2-fluoro-5-(trifluoromethyl)benzamide (CID 66643193) is N-(3-tert-butyl-1-prop-2-enylpyrazol-5-yl)-2-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-tert-butyl-1-prop-2-enylpyrazol-5-yl)-2-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-tert-butyl-1-prop-2-enylpyrazol-5-yl)-2-fluoro-5-(trifluoromethyl)benzamide is C=CCn1nc(C(C)(C)C)cc1NC(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of N-(3-tert-butyl-1-prop-2-enylpyrazol-5-yl)-2-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is XNQCTOVUVMIKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N3O/c1-5-8-25-15(10-14(24-25)17(2,3)4)23-16(26)12-9-11(18(20,21)22)6-7-13(12)19/h5-7,9-10H,1,8H2,2-4H3,(H,23,26).
What are the key properties of N-(3-tert-butyl-1-prop-2-enylpyrazol-5-yl)-2-fluoro-5-(trifluoromethyl)benzamide?
N-(3-tert-butyl-1-prop-2-enylpyrazol-5-yl)-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 369.36 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-prop-2-enylpyrazol-5-yl)-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 66643193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).