[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;hydrochloride

C21H22Cl2N4O4 — CID 6603679

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(Cn2cc(Cl)cn2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H21ClN4O4.ClH/c22-16-10-23-26(12-16)13-17-2-4-19(30-17)21(27)25-7-5-24(6-8-25)11-15-1-3-18-20(9-15)29-14-28-18;/h1-4,9-10,12H,5-8,11,13-14H2;1H
InChIKeyOLTNJTBHFJYMCC-UHFFFAOYSA-N
MW465.34 g/mol
LogP3.29
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;hydrochloride

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;hydrochloride (PubChem CID 6603679) has the molecular formula C21H22Cl2N4O4 and a molecular weight of 465.34 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;hydrochloride
PubChem CID6603679
Molecular FormulaC21H22Cl2N4O4
Molecular Weight465.34 g/mol
Exact Mass464.10
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(Cn2cc(Cl)cn2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H21ClN4O4.ClH/c22-16-10-23-26(12-16)13-17-2-4-19(30-17)21(27)25-7-5-24(6-8-25)11-15-1-3-18-20(9-15)29-14-28-18;/h1-4,9-10,12H,5-8,11,13-14H2;1H
InChIKeyOLTNJTBHFJYMCC-UHFFFAOYSA-N
XLogP3.29
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;hydrochloride?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;hydrochloride (CID 6603679) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;hydrochloride?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;hydrochloride is Cl.O=C(c1ccc(Cn2cc(Cl)cn2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;hydrochloride?
The InChIKey is OLTNJTBHFJYMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4.ClH/c22-16-10-23-26(12-16)13-17-2-4-19(30-17)21(27)25-7-5-24(6-8-25)11-15-1-3-18-20(9-15)29-14-28-18;/h1-4,9-10,12H,5-8,11,13-14H2;1H.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;hydrochloride?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;hydrochloride has a molecular weight of 465.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]methanone;hydrochloride is sourced from PubChem (CID 6603679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).