3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]propanenitrile

C19H20N4O4 — CID 2474170

IUPAC3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(C(=O)N2CCOCC2)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C19H20N4O4/c20-4-1-5-23-13-15(19(24)22-6-8-25-9-7-22)18(21-23)14-2-3-16-17(12-14)27-11-10-26-16/h2-3,12-13H,1,5-11H2
InChIKeyUWVOEJCYLGVJRX-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.71
Rot. Bonds4

About 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]propanenitrile

3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]propanenitrile (PubChem CID 2474170) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]propanenitrile
PubChem CID2474170
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(C(=O)N2CCOCC2)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C19H20N4O4/c20-4-1-5-23-13-15(19(24)22-6-8-25-9-7-22)18(21-23)14-2-3-16-17(12-14)27-11-10-26-16/h2-3,12-13H,1,5-11H2
InChIKeyUWVOEJCYLGVJRX-UHFFFAOYSA-N
XLogP1.71
TPSA89.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,3-Dihydro-1,4-benzodioxin-6-YL)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 977138
US10138229, Example 29
CID 89968957
(Z)-3-(3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-phenyl-1H-pyrazol-4-yl)-1-morpholinoprop-2-en-1-one
CID 2175318
3-(3,4-dimethoxyphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide
CID 2333914
(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
CID 2343215
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide
CID 2471328
N-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide
CID 2474145
1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2489963
1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 2966748
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-1H-pyrazole-4-carbaldehyde
CID 7131532
(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
CID 16196078
1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1H-pyrazole-4-carboxamide
CID 2471335

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]propanenitrile (CID 2474170) is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]propanenitrile is N#CCCn1cc(C(=O)N2CCOCC2)c(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]propanenitrile?
The InChIKey is UWVOEJCYLGVJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c20-4-1-5-23-13-15(19(24)22-6-8-25-9-7-22)18(21-23)14-2-3-16-17(12-14)27-11-10-26-16/h2-3,12-13H,1,5-11H2.
What are the key properties of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]propanenitrile?
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]propanenitrile has a molecular weight of 368.39 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(morpholine-4-carbonyl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 2474170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).