1-tert-butyl-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-5-propan-2-ylpyrazole-3-carboxamide

C20H29FN4O — CID 99787295

IUPAC1-tert-butyl-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCc2ccc(N(C)C)c(F)c2)nn1C(C)(C)C
InChIInChI=1S/C20H29FN4O/c1-13(2)18-11-16(23-25(18)20(3,4)5)19(26)22-12-14-8-9-17(24(6)7)15(21)10-14/h8-11,13H,12H2,1-7H3,(H,22,26)
InChIKeyZUDIRWCABDWLIL-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.90
Rot. Bonds5

About 1-tert-butyl-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-5-propan-2-ylpyrazole-3-carboxamide

1-tert-butyl-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 99787295) has the molecular formula C20H29FN4O and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-tert-butyl-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID99787295
Molecular FormulaC20H29FN4O
Molecular Weight360.48 g/mol
Exact Mass360.23
IUPAC Name1-tert-butyl-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)NCc2ccc(N(C)C)c(F)c2)nn1C(C)(C)C
InChIInChI=1S/C20H29FN4O/c1-13(2)18-11-16(23-25(18)20(3,4)5)19(26)22-12-14-8-9-17(24(6)7)15(21)10-14/h8-11,13H,12H2,1-7H3,(H,22,26)
InChIKeyZUDIRWCABDWLIL-UHFFFAOYSA-N
XLogP3.90
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-N-[(2-fluorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxamide
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1-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-5-propan-2-ylpyrazole-3-carboxamide
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N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86933832
1-tert-butyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide;hydrochloride
CID 120946536
1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-propan-2-ylpyrazole-3-carboxamide
CID 55770588
1-tert-butyl-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide
CID 55851209
1-tert-butyl-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide
CID 46491532
1-tert-butyl-5-propan-2-yl-N-(1-pyrazol-1-ylpropan-2-yl)pyrazole-3-carboxamide
CID 47055350
1-tert-butyl-N-[(4-hydroxyoxan-4-yl)methyl]-5-propan-2-ylpyrazole-3-carboxamide
CID 111486221
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2,4-triazol-4-amine
CID 167752399
1-tert-butyl-5-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide
CID 120812919
methyl (2S)-2-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-methylamino]-3-ethoxypropanoate
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-5-propan-2-ylpyrazole-3-carboxamide (CID 99787295) is 1-tert-butyl-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-5-propan-2-ylpyrazole-3-carboxamide is CC(C)c1cc(C(=O)NCc2ccc(N(C)C)c(F)c2)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is ZUDIRWCABDWLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O/c1-13(2)18-11-16(23-25(18)20(3,4)5)19(26)22-12-14-8-9-17(24(6)7)15(21)10-14/h8-11,13H,12H2,1-7H3,(H,22,26).
What are the key properties of 1-tert-butyl-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-5-propan-2-ylpyrazole-3-carboxamide?
1-tert-butyl-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 360.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-5-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 99787295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).