4-bromo-N-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide

C19H23BrN4O2 — CID 167898886

IUPAC4-bromo-N-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
SMILESCn1cc(C2CN(C(=O)CNC(=O)c3ccc(Br)cc3)CC2(C)C)cn1
InChIInChI=1S/C19H23BrN4O2/c1-19(2)12-24(11-16(19)14-8-22-23(3)10-14)17(25)9-21-18(26)13-4-6-15(20)7-5-13/h4-8,10,16H,9,11-12H2,1-3H3,(H,21,26)
InChIKeyJUYYBJVJSXNDMH-UHFFFAOYSA-N
MW419.32 g/mol
LogP2.56
Rot. Bonds4

About 4-bromo-N-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide

4-bromo-N-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide (PubChem CID 167898886) has the molecular formula C19H23BrN4O2 and a molecular weight of 419.32 g/mol. Its IUPAC name is 4-bromo-N-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
PubChem CID167898886
Molecular FormulaC19H23BrN4O2
Molecular Weight419.32 g/mol
Exact Mass418.10
IUPAC Name4-bromo-N-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
SMILESCn1cc(C2CN(C(=O)CNC(=O)c3ccc(Br)cc3)CC2(C)C)cn1
InChIInChI=1S/C19H23BrN4O2/c1-19(2)12-24(11-16(19)14-8-22-23(3)10-14)17(25)9-21-18(26)13-4-6-15(20)7-5-13/h4-8,10,16H,9,11-12H2,1-3H3,(H,21,26)
InChIKeyJUYYBJVJSXNDMH-UHFFFAOYSA-N
XLogP2.56
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 138005162
cyclopropylmethyl 3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxylate
CID 167879364
tert-butyl N-[4-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]carbamate
CID 167848474
3,4-dihydro-1H-isochromen-6-yl-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 167902135
4-bromo-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458599
N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide
CID 9295385
N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide
CID 9295389
N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407340
[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone
CID 154802217
[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 167838500
(6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 138039211
4-bromo-N-[2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 112806843

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide (CID 167898886) is 4-bromo-N-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide is Cn1cc(C2CN(C(=O)CNC(=O)c3ccc(Br)cc3)CC2(C)C)cn1.
What is the InChIKey of 4-bromo-N-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is JUYYBJVJSXNDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O2/c1-19(2)12-24(11-16(19)14-8-22-23(3)10-14)17(25)9-21-18(26)13-4-6-15(20)7-5-13/h4-8,10,16H,9,11-12H2,1-3H3,(H,21,26).
What are the key properties of 4-bromo-N-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide?
4-bromo-N-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 419.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 167898886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).