N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide

C20H23F4N3O — CID 24763642

IUPACN-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESCn1c(C(C)(C)C)c/c(=N\C(=O)c2cccc(C(F)(F)F)c2F)n1CC1CC1
InChIInChI=1S/C20H23F4N3O/c1-19(2,3)15-10-16(27(26(15)4)11-12-8-9-12)25-18(28)13-6-5-7-14(17(13)21)20(22,23)24/h5-7,10,12H,8-9,11H2,1-4H3/b25-16+
InChIKeyPABOWKPYVAFTRN-PCLIKHOPSA-N
MW397.42 g/mol
LogP4.43
Rot. Bonds3

About N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide

N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 24763642) has the molecular formula C20H23F4N3O and a molecular weight of 397.42 g/mol. Its IUPAC name is N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide
PubChem CID24763642
Molecular FormulaC20H23F4N3O
Molecular Weight397.42 g/mol
Exact Mass397.18
IUPAC NameN-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESCn1c(C(C)(C)C)c/c(=N\C(=O)c2cccc(C(F)(F)F)c2F)n1CC1CC1
InChIInChI=1S/C20H23F4N3O/c1-19(2,3)15-10-16(27(26(15)4)11-12-8-9-12)25-18(28)13-6-5-7-14(17(13)21)20(22,23)24/h5-7,10,12H,8-9,11H2,1-4H3/b25-16+
InChIKeyPABOWKPYVAFTRN-PCLIKHOPSA-N
XLogP4.43
TPSA39.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide (CID 24763642) is N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide is Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cccc(C(F)(F)F)c2F)n1CC1CC1.
What is the InChIKey of N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is PABOWKPYVAFTRN-PCLIKHOPSA-N. The full InChI is InChI=1S/C20H23F4N3O/c1-19(2,3)15-10-16(27(26(15)4)11-12-8-9-12)25-18(28)13-6-5-7-14(17(13)21)20(22,23)24/h5-7,10,12H,8-9,11H2,1-4H3/b25-16+.
What are the key properties of N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide?
N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 397.42 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24763642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).