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

C20H22FN3O2 — CID 2747312

IUPAC3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NCc2ccco2)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C20H22FN3O2/c1-20(2,3)18-11-17(19(25)22-12-16-5-4-10-26-16)24(23-18)13-14-6-8-15(21)9-7-14/h4-11H,12-13H2,1-3H3,(H,22,25)
InChIKeyNCCSZLUNEHTXMM-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.89
Rot. Bonds5

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

3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)pyrazole-5-carboxamide (PubChem CID 2747312) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)pyrazole-5-carboxamide
PubChem CID2747312
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NCc2ccco2)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C20H22FN3O2/c1-20(2,3)18-11-17(19(25)22-12-16-5-4-10-26-16)24(23-18)13-14-6-8-15(21)9-7-14/h4-11H,12-13H2,1-3H3,(H,22,25)
InChIKeyNCCSZLUNEHTXMM-UHFFFAOYSA-N
XLogP3.89
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)pyrazole-5-carboxamide (CID 2747312) is 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)pyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)NCc2ccco2)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)pyrazole-5-carboxamide?
The InChIKey is NCCSZLUNEHTXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-20(2,3)18-11-17(19(25)22-12-16-5-4-10-26-16)24(23-18)13-14-6-8-15(21)9-7-14/h4-11H,12-13H2,1-3H3,(H,22,25).
What are the key properties of 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)pyrazole-5-carboxamide?
3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 355.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 2747312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).