1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide

C18H24FN3O — CID 46486795

IUPAC1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCc2ccccc2F)nn1C(C)(C)C
InChIInChI=1S/C18H24FN3O/c1-12(2)16-10-15(21-22(16)18(3,4)5)17(23)20-11-13-8-6-7-9-14(13)19/h6-10,12H,11H2,1-5H3,(H,20,23)
InChIKeyBCDIIVPNXCGWLX-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.83
Rot. Bonds4

About 1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide

1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 46486795) has the molecular formula C18H24FN3O and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID46486795
Molecular FormulaC18H24FN3O
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCc2ccccc2F)nn1C(C)(C)C
InChIInChI=1S/C18H24FN3O/c1-12(2)16-10-15(21-22(16)18(3,4)5)17(23)20-11-13-8-6-7-9-14(13)19/h6-10,12H,11H2,1-5H3,(H,20,23)
InChIKeyBCDIIVPNXCGWLX-UHFFFAOYSA-N
XLogP3.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide (CID 46486795) is 1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide is CC(C)c1cc(C(=O)NCc2ccccc2F)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is BCDIIVPNXCGWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O/c1-12(2)16-10-15(21-22(16)18(3,4)5)17(23)20-11-13-8-6-7-9-14(13)19/h6-10,12H,11H2,1-5H3,(H,20,23).
What are the key properties of 1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide?
1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 46486795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).