(4-bromo-1H-pyrazol-5-yl)-(3-methyl-3-propylpiperidin-1-yl)methanone

C13H20BrN3O — CID 75422865

IUPAC(4-bromo-1H-pyrazol-5-yl)-(3-methyl-3-propylpiperidin-1-yl)methanone
SMILESCCCC1(C)CCCN(C(=O)c2[nH]ncc2Br)C1
InChIInChI=1S/C13H20BrN3O/c1-3-5-13(2)6-4-7-17(9-13)12(18)11-10(14)8-15-16-11/h8H,3-7,9H2,1-2H3,(H,15,16)
InChIKeyIRSYWSBBOQOEME-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.21
Rot. Bonds3

About (4-bromo-1H-pyrazol-5-yl)-(3-methyl-3-propylpiperidin-1-yl)methanone

(4-bromo-1H-pyrazol-5-yl)-(3-methyl-3-propylpiperidin-1-yl)methanone (PubChem CID 75422865) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is (4-bromo-1H-pyrazol-5-yl)-(3-methyl-3-propylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1H-pyrazol-5-yl)-(3-methyl-3-propylpiperidin-1-yl)methanone
PubChem CID75422865
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name(4-bromo-1H-pyrazol-5-yl)-(3-methyl-3-propylpiperidin-1-yl)methanone
SMILESCCCC1(C)CCCN(C(=O)c2[nH]ncc2Br)C1
InChIInChI=1S/C13H20BrN3O/c1-3-5-13(2)6-4-7-17(9-13)12(18)11-10(14)8-15-16-11/h8H,3-7,9H2,1-2H3,(H,15,16)
InChIKeyIRSYWSBBOQOEME-UHFFFAOYSA-N
XLogP3.21
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-1H-pyrazol-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 56725958
(4-bromo-1H-pyrazol-5-yl)-[(4S)-4-propan-2-ylazepan-1-yl]methanone
CID 97317085
(2R)-2-amino-1-(3-methyl-3-propylpiperidin-1-yl)propan-1-one;hydrochloride
CID 119328269
(4-hydroxypyrrolidin-2-yl)-(3-methyl-3-propylpiperidin-1-yl)methanone
CID 119791971
2-(4-aminophenyl)-1-(3-methyl-3-propylpiperidin-1-yl)ethanone
CID 119791955
4-amino-1-(3-methyl-3-propylpiperidin-1-yl)butan-1-one
CID 119328278
[3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 131031529
(3-amino-2-bicyclo[2.2.1]heptanyl)-(3-methyl-3-propylpiperidin-1-yl)methanone;hydrochloride
CID 119791962
(2-aminophenyl)-(3-ethyl-3-methylpiperidin-1-yl)methanone
CID 119945515
3-propyl-1-(1H-pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 63138175
ethyl 4-methyl-4-propylazepane-1-carboxylate
CID 146751878
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 120805659

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1H-pyrazol-5-yl)-(3-methyl-3-propylpiperidin-1-yl)methanone?
The IUPAC name of (4-bromo-1H-pyrazol-5-yl)-(3-methyl-3-propylpiperidin-1-yl)methanone (CID 75422865) is (4-bromo-1H-pyrazol-5-yl)-(3-methyl-3-propylpiperidin-1-yl)methanone.
What is the SMILES notation for (4-bromo-1H-pyrazol-5-yl)-(3-methyl-3-propylpiperidin-1-yl)methanone?
The canonical SMILES for (4-bromo-1H-pyrazol-5-yl)-(3-methyl-3-propylpiperidin-1-yl)methanone is CCCC1(C)CCCN(C(=O)c2[nH]ncc2Br)C1.
What is the InChIKey of (4-bromo-1H-pyrazol-5-yl)-(3-methyl-3-propylpiperidin-1-yl)methanone?
The InChIKey is IRSYWSBBOQOEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-3-5-13(2)6-4-7-17(9-13)12(18)11-10(14)8-15-16-11/h8H,3-7,9H2,1-2H3,(H,15,16).
What are the key properties of (4-bromo-1H-pyrazol-5-yl)-(3-methyl-3-propylpiperidin-1-yl)methanone?
(4-bromo-1H-pyrazol-5-yl)-(3-methyl-3-propylpiperidin-1-yl)methanone has a molecular weight of 314.23 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1H-pyrazol-5-yl)-(3-methyl-3-propylpiperidin-1-yl)methanone is sourced from PubChem (CID 75422865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).