[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone

C24H24N4O4 — CID 51927445

IUPAC[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C24H24N4O4/c1-17-19(15-25-28(17)18-7-3-2-4-8-18)23(29)26-11-13-27(14-12-26)24(30)22-16-31-20-9-5-6-10-21(20)32-22/h2-10,15,22H,11-14,16H2,1H3/t22-/m1/s1
InChIKeyRNAWWAPGCTWSRQ-JOCHJYFZSA-N
MW432.48 g/mol
LogP2.31
Rot. Bonds3

About [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone (PubChem CID 51927445) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone
PubChem CID51927445
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C24H24N4O4/c1-17-19(15-25-28(17)18-7-3-2-4-8-18)23(29)26-11-13-27(14-12-26)24(30)22-16-31-20-9-5-6-10-21(20)32-22/h2-10,15,22H,11-14,16H2,1H3/t22-/m1/s1
InChIKeyRNAWWAPGCTWSRQ-JOCHJYFZSA-N
XLogP2.31
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
CID 90506732
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]methanone
CID 43010619
[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 25492312
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]methanone
CID 42906983
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methanone
CID 24545413
[4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 97489585
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 39996426
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90602016
[4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 43010611

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone (CID 51927445) is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cnn1-c1ccccc1.
What is the InChIKey of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone?
The InChIKey is RNAWWAPGCTWSRQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-17-19(15-25-28(17)18-7-3-2-4-8-18)23(29)26-11-13-27(14-12-26)24(30)22-16-31-20-9-5-6-10-21(20)32-22/h2-10,15,22H,11-14,16H2,1H3/t22-/m1/s1.
What are the key properties of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone?
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone has a molecular weight of 432.48 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5-methyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 51927445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).