[3-(2-aminoethyl)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride

C14H25ClN4O — CID 120727697

IUPAC[3-(2-aminoethyl)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride
SMILESCc1nn(C)c(C)c1C(=O)N1CCCC(CCN)C1.Cl
InChIInChI=1S/C14H24N4O.ClH/c1-10-13(11(2)17(3)16-10)14(19)18-8-4-5-12(9-18)6-7-15;/h12H,4-9,15H2,1-3H3;1H
InChIKeyVXNBEMIRALUFHE-UHFFFAOYSA-N
MW300.83 g/mol
LogP1.66
Rot. Bonds3

About [3-(2-aminoethyl)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride

[3-(2-aminoethyl)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride (PubChem CID 120727697) has the molecular formula C14H25ClN4O and a molecular weight of 300.83 g/mol. Its IUPAC name is [3-(2-aminoethyl)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(2-aminoethyl)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride
PubChem CID120727697
Molecular FormulaC14H25ClN4O
Molecular Weight300.83 g/mol
Exact Mass300.17
IUPAC Name[3-(2-aminoethyl)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride
SMILESCc1nn(C)c(C)c1C(=O)N1CCCC(CCN)C1.Cl
InChIInChI=1S/C14H24N4O.ClH/c1-10-13(11(2)17(3)16-10)14(19)18-8-4-5-12(9-18)6-7-15;/h12H,4-9,15H2,1-3H3;1H
InChIKeyVXNBEMIRALUFHE-UHFFFAOYSA-N
XLogP1.66
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 81338794
[3-(2-aminoethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 63767651
ethyl (3S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 81338391
[3-(2-aminoethyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 63765556
(3-aminopiperidin-1-yl)-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone
CID 119381314
[3-(2-aminoethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120727378
[4-(2-aminoethyl)piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 43251610
[3-(2-aminoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone;hydrochloride
CID 120727536
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride
CID 119638383
(3,5-dimethyl-1,2-oxazol-4-yl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372490
[(3R)-3-aminopyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone;hydrochloride
CID 119413051
[3-(2-aminoethyl)piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 63767469

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride?
The IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride (CID 120727697) is [3-(2-aminoethyl)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(2-aminoethyl)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride?
The canonical SMILES for [3-(2-aminoethyl)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride is Cc1nn(C)c(C)c1C(=O)N1CCCC(CCN)C1.Cl.
What is the InChIKey of [3-(2-aminoethyl)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride?
The InChIKey is VXNBEMIRALUFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O.ClH/c1-10-13(11(2)17(3)16-10)14(19)18-8-4-5-12(9-18)6-7-15;/h12H,4-9,15H2,1-3H3;1H.
What are the key properties of [3-(2-aminoethyl)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride?
[3-(2-aminoethyl)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride has a molecular weight of 300.83 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)piperidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone;hydrochloride is sourced from PubChem (CID 120727697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).