[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone;hydrochloride

C13H21ClN4O — CID 154886724

IUPAC[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone;hydrochloride
SMILESCCn1ncc(C(=O)N2C[C@H]3CC[C@@H](C2)N3)c1C.Cl
InChIInChI=1S/C13H20N4O.ClH/c1-3-17-9(2)12(6-14-17)13(18)16-7-10-4-5-11(8-16)15-10;/h6,10-11,15H,3-5,7-8H2,1-2H3;1H/t10-,11+;
InChIKeyPGWRJVZZMWYHDF-NJJJQDLFSA-N
MW284.79 g/mol
LogP1.21
Rot. Bonds2

About [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone;hydrochloride

[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone;hydrochloride (PubChem CID 154886724) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone;hydrochloride
PubChem CID154886724
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone;hydrochloride
SMILESCCn1ncc(C(=O)N2C[C@H]3CC[C@@H](C2)N3)c1C.Cl
InChIInChI=1S/C13H20N4O.ClH/c1-3-17-9(2)12(6-14-17)13(18)16-7-10-4-5-11(8-16)15-10;/h6,10-11,15H,3-5,7-8H2,1-2H3;1H/t10-,11+;
InChIKeyPGWRJVZZMWYHDF-NJJJQDLFSA-N
XLogP1.21
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone;hydrochloride with MolForge

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Related Compounds

(1-tert-butyl-5-ethylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119637028
(1-benzyl-5-ethylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119637530
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 124589366
[1-(3-aminopropyl)-5-methylpyrazol-4-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104957671
(1-ethyl-5-methylpyrazol-4-yl)-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97272470
[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119636519
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride
CID 119636568
N-(5-chloro-2-pyridinyl)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)piperidine-4-carboxamide
CID 166248157
(1-ethyl-5-methylpyrazol-4-yl)-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]methanone
CID 74248574
(1-ethyl-5-methylpyrazol-4-yl)-[(4R)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97199126
(5-methyl-1-propylpyrazol-4-yl)-(3-pyridin-3-ylazetidin-1-yl)methanone
CID 72886272
(3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 122112047

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone;hydrochloride?
The IUPAC name of [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone;hydrochloride (CID 154886724) is [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone;hydrochloride.
What is the SMILES notation for [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone;hydrochloride?
The canonical SMILES for [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone;hydrochloride is CCn1ncc(C(=O)N2C[C@H]3CC[C@@H](C2)N3)c1C.Cl.
What is the InChIKey of [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone;hydrochloride?
The InChIKey is PGWRJVZZMWYHDF-NJJJQDLFSA-N. The full InChI is InChI=1S/C13H20N4O.ClH/c1-3-17-9(2)12(6-14-17)13(18)16-7-10-4-5-11(8-16)15-10;/h6,10-11,15H,3-5,7-8H2,1-2H3;1H/t10-,11+;.
What are the key properties of [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone;hydrochloride?
[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone;hydrochloride has a molecular weight of 284.79 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone;hydrochloride is sourced from PubChem (CID 154886724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).