[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone

C23H23ClN4O4 — CID 19293255

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccnn1COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H23ClN4O4/c24-18-2-4-19(5-3-18)30-15-28-20(7-8-25-28)23(29)27-11-9-26(10-12-27)14-17-1-6-21-22(13-17)32-16-31-21/h1-8,13H,9-12,14-16H2
InChIKeyRNZXZVITXUOBER-UHFFFAOYSA-N
MW454.91 g/mol
LogP3.26
Rot. Bonds6

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone (PubChem CID 19293255) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone
PubChem CID19293255
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccnn1COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H23ClN4O4/c24-18-2-4-19(5-3-18)30-15-28-20(7-8-25-28)23(29)27-11-9-26(10-12-27)14-17-1-6-21-22(13-17)32-16-31-21/h1-8,13H,9-12,14-16H2
InChIKeyRNZXZVITXUOBER-UHFFFAOYSA-N
XLogP3.26
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19479146
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 2370092
[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19479147
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone
CID 3503618
(2,5-dichlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31637203
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-thiazol-5-yl)methanone
CID 110692139
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19293157
[1-[(4-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19473181
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805
(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 110854155

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone (CID 19293255) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone is O=C(c1ccnn1COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone?
The InChIKey is RNZXZVITXUOBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c24-18-2-4-19(5-3-18)30-15-28-20(7-8-25-28)23(29)27-11-9-26(10-12-27)14-17-1-6-21-22(13-17)32-16-31-21/h1-8,13H,9-12,14-16H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone has a molecular weight of 454.91 g/mol, XLogP of 3.26, 6 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]-[2-[(4-chlorophenoxy)methyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 19293255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).