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

C21H21F2N3O — CID 2809849

IUPAC3-tert-butyl-N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccc(F)cc2)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C21H21F2N3O/c1-21(2,3)19-12-18(20(27)24-17-10-8-16(23)9-11-17)26(25-19)13-14-4-6-15(22)7-5-14/h4-12H,13H2,1-3H3,(H,24,27)
InChIKeyLATPUUXSVWSLNK-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.76
Rot. Bonds4

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

3-tert-butyl-N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide (PubChem CID 2809849) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-tert-butyl-N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide
PubChem CID2809849
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name3-tert-butyl-N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccc(F)cc2)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C21H21F2N3O/c1-21(2,3)19-12-18(20(27)24-17-10-8-16(23)9-11-17)26(25-19)13-14-4-6-15(22)7-5-14/h4-12H,13H2,1-3H3,(H,24,27)
InChIKeyLATPUUXSVWSLNK-UHFFFAOYSA-N
XLogP4.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide (CID 2809849) is 3-tert-butyl-N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)Nc2ccc(F)cc2)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of 3-tert-butyl-N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide?
The InChIKey is LATPUUXSVWSLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O/c1-21(2,3)19-12-18(20(27)24-17-10-8-16(23)9-11-17)26(25-19)13-14-4-6-15(22)7-5-14/h4-12H,13H2,1-3H3,(H,24,27).
What are the key properties of 3-tert-butyl-N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide?
3-tert-butyl-N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 2809849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).