1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpyrazole-4-carboxamide

C19H22N4O3 — CID 2471335

IUPAC1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cn(CCC#N)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H22N4O3/c1-3-22(4-2)19(24)15-13-23(9-5-8-20)21-18(15)14-6-7-16-17(12-14)26-11-10-25-16/h6-7,12-13H,3-5,9-11H2,1-2H3
InChIKeyLKBSWCGQGGOCQP-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.72
Rot. Bonds6

About 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpyrazole-4-carboxamide

1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpyrazole-4-carboxamide (PubChem CID 2471335) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpyrazole-4-carboxamide
PubChem CID2471335
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cn(CCC#N)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H22N4O3/c1-3-22(4-2)19(24)15-13-23(9-5-8-20)21-18(15)14-6-7-16-17(12-14)26-11-10-25-16/h6-7,12-13H,3-5,9-11H2,1-2H3
InChIKeyLKBSWCGQGGOCQP-UHFFFAOYSA-N
XLogP2.72
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-Dihydro-1,4-benzodioxin-6-YL)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 977138
3-(4-methoxyphenyl)-N,N-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 752166
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-morpholinylcarbonyl)-1H-pyrazol-1-yl]propanenitrile
CID 2474170
N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2529498
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-1H-pyrazol-4-yl]acrylamide
CID 2176456
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
3-({[1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2474169
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpyrazole-4-carboxamide (CID 2471335) is 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpyrazole-4-carboxamide is CCN(CC)C(=O)c1cn(CCC#N)nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpyrazole-4-carboxamide?
The InChIKey is LKBSWCGQGGOCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-22(4-2)19(24)15-13-23(9-5-8-20)21-18(15)14-6-7-16-17(12-14)26-11-10-25-16/h6-7,12-13H,3-5,9-11H2,1-2H3.
What are the key properties of 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpyrazole-4-carboxamide?
1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpyrazole-4-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpyrazole-4-carboxamide is sourced from PubChem (CID 2471335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).