[1-(3-chlorophenyl)pyrazol-4-yl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride

C18H20Cl2N6O — CID 120880813

IUPAC[1-(3-chlorophenyl)pyrazol-4-yl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)c1cnn(-c2cccc(Cl)c2)c1
InChIInChI=1S/C18H19ClN6O.ClH/c1-23-7-6-21-17(23)16-11-20-5-8-24(16)18(26)13-10-22-25(12-13)15-4-2-3-14(19)9-15;/h2-4,6-7,9-10,12,16,20H,5,8,11H2,1H3;1H
InChIKeyMRSMRIRNFZITBK-UHFFFAOYSA-N
MW407.31 g/mol
LogP2.47
Rot. Bonds3

About [1-(3-chlorophenyl)pyrazol-4-yl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride

[1-(3-chlorophenyl)pyrazol-4-yl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 120880813) has the molecular formula C18H20Cl2N6O and a molecular weight of 407.31 g/mol. Its IUPAC name is [1-(3-chlorophenyl)pyrazol-4-yl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[1-(3-chlorophenyl)pyrazol-4-yl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
PubChem CID120880813
Molecular FormulaC18H20Cl2N6O
Molecular Weight407.31 g/mol
Exact Mass406.11
IUPAC Name[1-(3-chlorophenyl)pyrazol-4-yl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)c1cnn(-c2cccc(Cl)c2)c1
InChIInChI=1S/C18H19ClN6O.ClH/c1-23-7-6-21-17(23)16-11-20-5-8-24(16)18(26)13-10-22-25(12-13)15-4-2-3-14(19)9-15;/h2-4,6-7,9-10,12,16,20H,5,8,11H2,1H3;1H
InChIKeyMRSMRIRNFZITBK-UHFFFAOYSA-N
XLogP2.47
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-pyrazol-1-ylphenyl)methanone;hydrochloride
CID 120879403
(3,5-dichlorophenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120880230
(3,4-difluorophenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120880181
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120878291
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 120877640
(3,4-difluorophenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120880182
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-pyridin-3-ylmethanone;dihydrochloride
CID 120878927
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 120878912
(5-chloro-1-phenylpyrazol-4-yl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 166261409
2-(3-chlorophenoxy)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
CID 120879486
(4-chloro-1H-pyrrol-2-yl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120877855
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 120880628

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)pyrazol-4-yl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [1-(3-chlorophenyl)pyrazol-4-yl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride (CID 120880813) is [1-(3-chlorophenyl)pyrazol-4-yl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [1-(3-chlorophenyl)pyrazol-4-yl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [1-(3-chlorophenyl)pyrazol-4-yl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride is Cl.Cn1ccnc1C1CNCCN1C(=O)c1cnn(-c2cccc(Cl)c2)c1.
What is the InChIKey of [1-(3-chlorophenyl)pyrazol-4-yl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is MRSMRIRNFZITBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O.ClH/c1-23-7-6-21-17(23)16-11-20-5-8-24(16)18(26)13-10-22-25(12-13)15-4-2-3-14(19)9-15;/h2-4,6-7,9-10,12,16,20H,5,8,11H2,1H3;1H.
What are the key properties of [1-(3-chlorophenyl)pyrazol-4-yl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride?
[1-(3-chlorophenyl)pyrazol-4-yl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 407.31 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)pyrazol-4-yl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120880813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).