N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide

C22H29FN4O2 — CID 55760969

IUPACN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide
SMILESCC(C)(C)c1cc(NC(=O)CN2CCCCCCC2=O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H29FN4O2/c1-22(2,3)18-14-19(27(25-18)17-11-9-16(23)10-12-17)24-20(28)15-26-13-7-5-4-6-8-21(26)29/h9-12,14H,4-8,13,15H2,1-3H3,(H,24,28)
InChIKeyQQXHSTIUOFQPPW-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.04
Rot. Bonds4

About N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide

N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide (PubChem CID 55760969) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide
PubChem CID55760969
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC NameN-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide
SMILESCC(C)(C)c1cc(NC(=O)CN2CCCCCCC2=O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H29FN4O2/c1-22(2,3)18-14-19(27(25-18)17-11-9-16(23)10-12-17)24-20(28)15-26-13-7-5-4-6-8-21(26)29/h9-12,14H,4-8,13,15H2,1-3H3,(H,24,28)
InChIKeyQQXHSTIUOFQPPW-UHFFFAOYSA-N
XLogP4.04
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55673836
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-cyclopentylpropanamide
CID 42731482
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-chlorophenyl)sulfonylacetamide
CID 60516375
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-5-methoxypentanamide
CID 86871838
1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122075912
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 38852167
ethyl (3R)-1-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-4-oxobutanoyl]piperidine-3-carboxylate
CID 92518145
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-4-oxo-4-piperidin-1-ylbutanamide
CID 4613049
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 46427596
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 46427886
N-[2-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-(trifluoromethyl)benzamide
CID 42733451
N-(2-chloro-4-fluorophenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 4787566

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide?
The IUPAC name of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide (CID 55760969) is N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide is CC(C)(C)c1cc(NC(=O)CN2CCCCCCC2=O)n(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide?
The InChIKey is QQXHSTIUOFQPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-22(2,3)18-14-19(27(25-18)17-11-9-16(23)10-12-17)24-20(28)15-26-13-7-5-4-6-8-21(26)29/h9-12,14H,4-8,13,15H2,1-3H3,(H,24,28).
What are the key properties of N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide?
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide has a molecular weight of 400.50 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(2-oxoazocan-1-yl)acetamide is sourced from PubChem (CID 55760969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).