[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone

C23H23FN4O3 — CID 10047852

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc4c(c3)OCCO4)CC2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C23H23FN4O3/c1-16-13-20(28(25-16)19-4-2-3-17(24)14-19)23(29)27-9-7-26(8-10-27)18-5-6-21-22(15-18)31-12-11-30-21/h2-6,13-15H,7-12H2,1H3
InChIKeyRPCNKVXWWJPFOL-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.05
Rot. Bonds3

About [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone

[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone (PubChem CID 10047852) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone
PubChem CID10047852
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc4c(c3)OCCO4)CC2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C23H23FN4O3/c1-16-13-20(28(25-16)19-4-2-3-17(24)14-19)23(29)27-9-7-26(8-10-27)18-5-6-21-22(15-18)31-12-11-30-21/h2-6,13-15H,7-12H2,1H3
InChIKeyRPCNKVXWWJPFOL-UHFFFAOYSA-N
XLogP3.05
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-chlorophenyl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone
CID 90972119
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone;[4-[4-[1-[5-methyl-2-(3-methylphenyl)pyrazole-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]phenyl]piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone
CID 87966048
[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 10410315
[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]methanone
CID 91168556
[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 10252224
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone
CID 10090944
(5-methyl-2-phenylpyrazol-3-yl)-(4-naphthalen-1-ylpiperazin-1-yl)methanone
CID 10250156
[4-(3-fluorophenyl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 110869127
[4-(2-ethylphenyl)piperazin-1-yl]-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]methanone
CID 10069792
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide
CID 110363934
[4-(3-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113079249
[4-(3,4-dimethylphenyl)piperazin-1-yl]-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methanone
CID 10001274

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone (CID 10047852) is [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone is Cc1cc(C(=O)N2CCN(c3ccc4c(c3)OCCO4)CC2)n(-c2cccc(F)c2)n1.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone?
The InChIKey is RPCNKVXWWJPFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-16-13-20(28(25-16)19-4-2-3-17(24)14-19)23(29)27-9-7-26(8-10-27)18-5-6-21-22(15-18)31-12-11-30-21/h2-6,13-15H,7-12H2,1H3.
What are the key properties of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone?
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone has a molecular weight of 422.46 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 10047852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).