(2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride

C21H29ClN4O — CID 120571447

IUPAC(2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride
SMILESCc1ccc(-n2nc(C(=O)N3CCNC(C)C3C)c3c2CCCC3)cc1.Cl
InChIInChI=1S/C21H28N4O.ClH/c1-14-8-10-17(11-9-14)25-19-7-5-4-6-18(19)20(23-25)21(26)24-13-12-22-15(2)16(24)3;/h8-11,15-16,22H,4-7,12-13H2,1-3H3;1H
InChIKeyIIPCWWZQEOMDFT-UHFFFAOYSA-N
MW388.94 g/mol
LogP3.30
Rot. Bonds2

About (2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride

(2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride (PubChem CID 120571447) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is (2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride
PubChem CID120571447
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name(2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride
SMILESCc1ccc(-n2nc(C(=O)N3CCNC(C)C3C)c3c2CCCC3)cc1.Cl
InChIInChI=1S/C21H28N4O.ClH/c1-14-8-10-17(11-9-14)25-19-7-5-4-6-18(19)20(23-25)21(26)24-13-12-22-15(2)16(24)3;/h8-11,15-16,22H,4-7,12-13H2,1-3H3;1H
InChIKeyIIPCWWZQEOMDFT-UHFFFAOYSA-N
XLogP3.30
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,3-dimethylpiperazin-1-yl)-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 120569634
[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120570502
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride
CID 119633659
1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16776357
(3aR,6aS)-5-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 128596945
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 119651227
[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119470277
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 119638268
[2-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 55597209
[4-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride
CID 119559895
1-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 119166353
[4-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 119559896

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride?
The IUPAC name of (2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride (CID 120571447) is (2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for (2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride?
The canonical SMILES for (2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride is Cc1ccc(-n2nc(C(=O)N3CCNC(C)C3C)c3c2CCCC3)cc1.Cl.
What is the InChIKey of (2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride?
The InChIKey is IIPCWWZQEOMDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.ClH/c1-14-8-10-17(11-9-14)25-19-7-5-4-6-18(19)20(23-25)21(26)24-13-12-22-15(2)16(24)3;/h8-11,15-16,22H,4-7,12-13H2,1-3H3;1H.
What are the key properties of (2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride?
(2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride has a molecular weight of 388.94 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 120571447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).