[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone

C20H19N5O4 — CID 121162005

IUPAC[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCC(Oc2ccncn2)CC1
InChIInChI=1S/C20H19N5O4/c26-20(25-7-4-14(5-8-25)29-19-3-6-21-11-22-19)16-10-15(23-24-16)13-1-2-17-18(9-13)28-12-27-17/h1-3,6,9-11,14H,4-5,7-8,12H2,(H,23,24)
InChIKeyBWHQPNRQIHENLQ-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.28
Rot. Bonds4

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

[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone (PubChem CID 121162005) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
PubChem CID121162005
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCC(Oc2ccncn2)CC1
InChIInChI=1S/C20H19N5O4/c26-20(25-7-4-14(5-8-25)29-19-3-6-21-11-22-19)16-10-15(23-24-16)13-1-2-17-18(9-13)28-12-27-17/h1-3,6,9-11,14H,4-5,7-8,12H2,(H,23,24)
InChIKeyBWHQPNRQIHENLQ-UHFFFAOYSA-N
XLogP2.28
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 90637026
(3-phenyl-1H-pyrazol-5-yl)-(4-pyridin-2-yloxypiperidin-1-yl)methanone
CID 71798583
[4-(benzenesulfonyl)piperidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone
CID 71808766
1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122161050
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide
CID 122160901
1-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-3-methylimidazolidine-2,4-dione
CID 131702064
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121161197
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121162007
(3-pyrimidin-4-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 122259902
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone
CID 90586790
N-(1,3-benzodioxol-5-yl)-1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide
CID 39448224
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 99878546

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone (CID 121162005) is [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone is O=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCC(Oc2ccncn2)CC1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone?
The InChIKey is BWHQPNRQIHENLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c26-20(25-7-4-14(5-8-25)29-19-3-6-21-11-22-19)16-10-15(23-24-16)13-1-2-17-18(9-13)28-12-27-17/h1-3,6,9-11,14H,4-5,7-8,12H2,(H,23,24).
What are the key properties of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone?
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone has a molecular weight of 393.40 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone is sourced from PubChem (CID 121162005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).