[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride

C22H31ClN4O — CID 119593617

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride
SMILESCc1ccc(-n2nc(C(=O)N3CCCC(C(C)N)C3)c3c2CCC3)c(C)c1.Cl
InChIInChI=1S/C22H30N4O.ClH/c1-14-9-10-19(15(2)12-14)26-20-8-4-7-18(20)21(24-26)22(27)25-11-5-6-17(13-25)16(3)23;/h9-10,12,16-17H,4-8,11,13,23H2,1-3H3;1H
InChIKeyUKJZQIPFGUUVMC-UHFFFAOYSA-N
MW402.97 g/mol
LogP3.60
Rot. Bonds3

About [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride (PubChem CID 119593617) has the molecular formula C22H31ClN4O and a molecular weight of 402.97 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride
PubChem CID119593617
Molecular FormulaC22H31ClN4O
Molecular Weight402.97 g/mol
Exact Mass402.22
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride
SMILESCc1ccc(-n2nc(C(=O)N3CCCC(C(C)N)C3)c3c2CCC3)c(C)c1.Cl
InChIInChI=1S/C22H30N4O.ClH/c1-14-9-10-19(15(2)12-14)26-20-8-4-7-18(20)21(24-26)22(27)25-11-5-6-17(13-25)16(3)23;/h9-10,12,16-17H,4-8,11,13,23H2,1-3H3;1H
InChIKeyUKJZQIPFGUUVMC-UHFFFAOYSA-N
XLogP3.60
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride
CID 119596232
[4-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 119517635
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 119592869
1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 119349631
(3-aminopiperidin-1-yl)-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 119378821
[2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 119466944
[4-(1-aminoethyl)piperidin-1-yl]-[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride
CID 119516871
[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone;hydrochloride
CID 119595810
1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122113643
[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120570502
[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112375
2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoic acid
CID 119348886

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride (CID 119593617) is [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride is Cc1ccc(-n2nc(C(=O)N3CCCC(C(C)N)C3)c3c2CCC3)c(C)c1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride?
The InChIKey is UKJZQIPFGUUVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.ClH/c1-14-9-10-19(15(2)12-14)26-20-8-4-7-18(20)21(24-26)22(27)25-11-5-6-17(13-25)16(3)23;/h9-10,12,16-17H,4-8,11,13,23H2,1-3H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride has a molecular weight of 402.97 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 119593617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).