3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)-2-methylpropyl]pyrazole-5-carboxamide

C25H29F2N3O — CID 155986695

IUPAC3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)-2-methylpropyl]pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NCC(C)(C)c2cccc(F)c2)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C25H29F2N3O/c1-24(2,3)22-14-21(30(29-22)15-17-9-11-19(26)12-10-17)23(31)28-16-25(4,5)18-7-6-8-20(27)13-18/h6-14H,15-16H2,1-5H3,(H,28,31)
InChIKeyAULFDQOIKARWHR-UHFFFAOYSA-N
MW425.52 g/mol
LogP5.21
Rot. Bonds6

About 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)-2-methylpropyl]pyrazole-5-carboxamide

3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)-2-methylpropyl]pyrazole-5-carboxamide (PubChem CID 155986695) has the molecular formula C25H29F2N3O and a molecular weight of 425.52 g/mol. Its IUPAC name is 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)-2-methylpropyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)-2-methylpropyl]pyrazole-5-carboxamide
PubChem CID155986695
Molecular FormulaC25H29F2N3O
Molecular Weight425.52 g/mol
Exact Mass425.23
IUPAC Name3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)-2-methylpropyl]pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NCC(C)(C)c2cccc(F)c2)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C25H29F2N3O/c1-24(2,3)22-14-21(30(29-22)15-17-9-11-19(26)12-10-17)23(31)28-16-25(4,5)18-7-6-8-20(27)13-18/h6-14H,15-16H2,1-5H3,(H,28,31)
InChIKeyAULFDQOIKARWHR-UHFFFAOYSA-N
XLogP5.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)-2-methylpropyl]pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)-2-methylpropyl]pyrazole-5-carboxamide (CID 155986695) is 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)-2-methylpropyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)-2-methylpropyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)-2-methylpropyl]pyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)NCC(C)(C)c2cccc(F)c2)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)-2-methylpropyl]pyrazole-5-carboxamide?
The InChIKey is AULFDQOIKARWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O/c1-24(2,3)22-14-21(30(29-22)15-17-9-11-19(26)12-10-17)23(31)28-16-25(4,5)18-7-6-8-20(27)13-18/h6-14H,15-16H2,1-5H3,(H,28,31).
What are the key properties of 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)-2-methylpropyl]pyrazole-5-carboxamide?
3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)-2-methylpropyl]pyrazole-5-carboxamide has a molecular weight of 425.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-[2-(3-fluorophenyl)-2-methylpropyl]pyrazole-5-carboxamide is sourced from PubChem (CID 155986695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).