[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone

C20H22N6O3 — CID 90506540

IUPAC[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
SMILESCc1n[nH]c(C)c1N1CCN(C(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)CC1
InChIInChI=1S/C20H22N6O3/c1-12-19(13(2)22-21-12)25-5-7-26(8-6-25)20(27)16-10-15(23-24-16)14-3-4-17-18(9-14)29-11-28-17/h3-4,9-10H,5-8,11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIFIANHRGJFJVND-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.11
Rot. Bonds3

About [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone

[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone (PubChem CID 90506540) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
PubChem CID90506540
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
SMILESCc1n[nH]c(C)c1N1CCN(C(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)CC1
InChIInChI=1S/C20H22N6O3/c1-12-19(13(2)22-21-12)25-5-7-26(8-6-25)20(27)16-10-15(23-24-16)14-3-4-17-18(9-14)29-11-28-17/h3-4,9-10H,5-8,11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIFIANHRGJFJVND-UHFFFAOYSA-N
XLogP2.11
TPSA99.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 121059960
[4-(benzenesulfonyl)piperidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone
CID 71808766
1-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-3-methylimidazolidine-2,4-dione
CID 131702064
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone
CID 90586790
5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540518
3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 20906534
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 90587815
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121162005
[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazol-5-yl]-morpholin-4-ylmethanone
CID 71828704
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 20906544
3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone (CID 90506540) is [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone is Cc1n[nH]c(C)c1N1CCN(C(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)CC1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone?
The InChIKey is IFIANHRGJFJVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-12-19(13(2)22-21-12)25-5-7-26(8-6-25)20(27)16-10-15(23-24-16)14-3-4-17-18(9-14)29-11-28-17/h3-4,9-10H,5-8,11H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone?
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone has a molecular weight of 394.44 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 90506540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).