[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-piperazin-1-ylmethanone;hydrochloride

C18H22BrClN4O — CID 119400755

IUPAC[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-piperazin-1-ylmethanone;hydrochloride
SMILESCl.O=C(c1nn(-c2ccc(Br)cc2)c2c1CCCC2)N1CCNCC1
InChIInChI=1S/C18H21BrN4O.ClH/c19-13-5-7-14(8-6-13)23-16-4-2-1-3-15(16)17(21-23)18(24)22-11-9-20-10-12-22;/h5-8,20H,1-4,9-12H2;1H
InChIKeyJYFPDJXPBWEHQD-UHFFFAOYSA-N
MW425.76 g/mol
LogP2.98
Rot. Bonds2

About [1-(4-bromophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-piperazin-1-ylmethanone;hydrochloride

[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-piperazin-1-ylmethanone;hydrochloride (PubChem CID 119400755) has the molecular formula C18H22BrClN4O and a molecular weight of 425.76 g/mol. Its IUPAC name is [1-(4-bromophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-piperazin-1-ylmethanone;hydrochloride
PubChem CID119400755
Molecular FormulaC18H22BrClN4O
Molecular Weight425.76 g/mol
Exact Mass424.07
IUPAC Name[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-piperazin-1-ylmethanone;hydrochloride
SMILESCl.O=C(c1nn(-c2ccc(Br)cc2)c2c1CCCC2)N1CCNCC1
InChIInChI=1S/C18H21BrN4O.ClH/c19-13-5-7-14(8-6-13)23-16-4-2-1-3-15(16)17(21-23)18(24)22-11-9-20-10-12-22;/h5-8,20H,1-4,9-12H2;1H
InChIKeyJYFPDJXPBWEHQD-UHFFFAOYSA-N
XLogP2.98
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.76
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of [1-(4-bromophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-piperazin-1-ylmethanone;hydrochloride (CID 119400755) is [1-(4-bromophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [1-(4-bromophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for [1-(4-bromophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-piperazin-1-ylmethanone;hydrochloride is Cl.O=C(c1nn(-c2ccc(Br)cc2)c2c1CCCC2)N1CCNCC1.
What is the InChIKey of [1-(4-bromophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is JYFPDJXPBWEHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O.ClH/c19-13-5-7-14(8-6-13)23-16-4-2-1-3-15(16)17(21-23)18(24)22-11-9-20-10-12-22;/h5-8,20H,1-4,9-12H2;1H.
What are the key properties of [1-(4-bromophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-piperazin-1-ylmethanone;hydrochloride?
[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 425.76 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 119400755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).