(2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,3,3-trimethylbutanamide

C21H28FN3O — CID 172633541

IUPAC(2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,3,3-trimethylbutanamide
SMILESC[C@@H](C(=O)Nc1nn(C)c(-c2ccc(F)cc2)c1C1CCC1)C(C)(C)C
InChIInChI=1S/C21H28FN3O/c1-13(21(2,3)4)20(26)23-19-17(14-7-6-8-14)18(25(5)24-19)15-9-11-16(22)12-10-15/h9-14H,6-8H2,1-5H3,(H,23,24,26)/t13-/m0/s1
InChIKeyKGYSAYFMESQACM-ZDUSSCGKSA-N
MW357.47 g/mol
LogP5.11
Rot. Bonds4

About (2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,3,3-trimethylbutanamide

(2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,3,3-trimethylbutanamide (PubChem CID 172633541) has the molecular formula C21H28FN3O and a molecular weight of 357.47 g/mol. Its IUPAC name is (2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,3,3-trimethylbutanamide
PubChem CID172633541
Molecular FormulaC21H28FN3O
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC Name(2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,3,3-trimethylbutanamide
SMILESC[C@@H](C(=O)Nc1nn(C)c(-c2ccc(F)cc2)c1C1CCC1)C(C)(C)C
InChIInChI=1S/C21H28FN3O/c1-13(21(2,3)4)20(26)23-19-17(14-7-6-8-14)18(25(5)24-19)15-9-11-16(22)12-10-15/h9-14H,6-8H2,1-5H3,(H,23,24,26)/t13-/m0/s1
InChIKeyKGYSAYFMESQACM-ZDUSSCGKSA-N
XLogP5.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-methylpentanamide
CID 172633624
N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 169169765
trans-(1S,2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 172633597
1-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-3-[(1S)-3,3-difluorocyclopentyl]urea
CID 169169761
(2S)-N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]-2-(3,3-difluorocyclobutyl)propanamide
CID 172633618
N-[4-cyclobutyl-5-(2-fluorophenyl)-1-methylpyrazol-3-yl]-1-(1,1-difluoroethyl)cyclopropane-1-carboxamide
CID 169169802
N-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide
CID 172633521
N-[4-cyclobutyl-5-(3,4-difluorophenyl)-1-methylpyrazol-3-yl]-2-(1-methoxycyclobutyl)acetamide
CID 169169856
N-[4-cyclobutyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide
CID 172633809
tert-butyl N-[4-(difluoromethoxy)-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate;ethane
CID 142322185
N-[1-(cyanomethyl)-4-cyclobutyl-5-(4-fluorophenyl)pyrazol-3-yl]-2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetamide
CID 172633567
(1S)-N-[5-(5-chlorothiophen-2-yl)-4-cyclobutyl-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 169169714

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,3,3-trimethylbutanamide?
The IUPAC name of (2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,3,3-trimethylbutanamide (CID 172633541) is (2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,3,3-trimethylbutanamide.
What is the SMILES notation for (2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,3,3-trimethylbutanamide?
The canonical SMILES for (2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,3,3-trimethylbutanamide is C[C@@H](C(=O)Nc1nn(C)c(-c2ccc(F)cc2)c1C1CCC1)C(C)(C)C.
What is the InChIKey of (2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,3,3-trimethylbutanamide?
The InChIKey is KGYSAYFMESQACM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H28FN3O/c1-13(21(2,3)4)20(26)23-19-17(14-7-6-8-14)18(25(5)24-19)15-9-11-16(22)12-10-15/h9-14H,6-8H2,1-5H3,(H,23,24,26)/t13-/m0/s1.
What are the key properties of (2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,3,3-trimethylbutanamide?
(2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,3,3-trimethylbutanamide has a molecular weight of 357.47 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,3,3-trimethylbutanamide is sourced from PubChem (CID 172633541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).