4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide

C21H27BrN4O2 — CID 86948756

IUPAC4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide
SMILESCc1nn(-c2ccc(C(=O)N[C@H](C(=O)N3CCCC3)C(C)C)cc2)c(C)c1Br
InChIInChI=1S/C21H27BrN4O2/c1-13(2)19(21(28)25-11-5-6-12-25)23-20(27)16-7-9-17(10-8-16)26-15(4)18(22)14(3)24-26/h7-10,13,19H,5-6,11-12H2,1-4H3,(H,23,27)/t19-/m0/s1
InChIKeyJXCQIJQKCMXWQK-IBGZPJMESA-N
MW447.38 g/mol
LogP3.63
Rot. Bonds5

About 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide

4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide (PubChem CID 86948756) has the molecular formula C21H27BrN4O2 and a molecular weight of 447.38 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide
PubChem CID86948756
Molecular FormulaC21H27BrN4O2
Molecular Weight447.38 g/mol
Exact Mass446.13
IUPAC Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide
SMILESCc1nn(-c2ccc(C(=O)N[C@H](C(=O)N3CCCC3)C(C)C)cc2)c(C)c1Br
InChIInChI=1S/C21H27BrN4O2/c1-13(2)19(21(28)25-11-5-6-12-25)23-20(27)16-7-9-17(10-8-16)26-15(4)18(22)14(3)24-26/h7-10,13,19H,5-6,11-12H2,1-4H3,(H,23,27)/t19-/m0/s1
InChIKeyJXCQIJQKCMXWQK-IBGZPJMESA-N
XLogP3.63
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide?
The IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide (CID 86948756) is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide?
The canonical SMILES for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide is Cc1nn(-c2ccc(C(=O)N[C@H](C(=O)N3CCCC3)C(C)C)cc2)c(C)c1Br.
What is the InChIKey of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide?
The InChIKey is JXCQIJQKCMXWQK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27BrN4O2/c1-13(2)19(21(28)25-11-5-6-12-25)23-20(27)16-7-9-17(10-8-16)26-15(4)18(22)14(3)24-26/h7-10,13,19H,5-6,11-12H2,1-4H3,(H,23,27)/t19-/m0/s1.
What are the key properties of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide?
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide has a molecular weight of 447.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide is sourced from PubChem (CID 86948756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).