3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide

C16H25BrN4O — CID 19561565

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCc1nn(CCC(=O)NC2CC3CCC(C2)N3C)c(C)c1Br
InChIInChI=1S/C16H25BrN4O/c1-10-16(17)11(2)21(19-10)7-6-15(22)18-12-8-13-4-5-14(9-12)20(13)3/h12-14H,4-9H2,1-3H3,(H,18,22)
InChIKeyPQMVHGGOOUBEQT-UHFFFAOYSA-N
MW369.31 g/mol
LogP2.39
Rot. Bonds4

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide (PubChem CID 19561565) has the molecular formula C16H25BrN4O and a molecular weight of 369.31 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide
PubChem CID19561565
Molecular FormulaC16H25BrN4O
Molecular Weight369.31 g/mol
Exact Mass368.12
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCc1nn(CCC(=O)NC2CC3CCC(C2)N3C)c(C)c1Br
InChIInChI=1S/C16H25BrN4O/c1-10-16(17)11(2)21(19-10)7-6-15(22)18-12-8-13-4-5-14(9-12)20(13)3/h12-14H,4-9H2,1-3H3,(H,18,22)
InChIKeyPQMVHGGOOUBEQT-UHFFFAOYSA-N
XLogP2.39
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide (CID 19561565) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide is Cc1nn(CCC(=O)NC2CC3CCC(C2)N3C)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide?
The InChIKey is PQMVHGGOOUBEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O/c1-10-16(17)11(2)21(19-10)7-6-15(22)18-12-8-13-4-5-14(9-12)20(13)3/h12-14H,4-9H2,1-3H3,(H,18,22).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide has a molecular weight of 369.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide is sourced from PubChem (CID 19561565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).