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

C22H20N4O3 — CID 2474145

IUPACN-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)NCc2ccccc2)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C22H20N4O3/c23-9-4-10-26-15-18(22(27)24-14-16-5-2-1-3-6-16)21(25-26)17-7-8-19-20(13-17)29-12-11-28-19/h1-3,5-8,13,15H,4,10-12,14H2,(H,24,27)
InChIKeyUBPODSVZOAAHQA-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.16
Rot. Bonds6

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

N-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide (PubChem CID 2474145) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide
PubChem CID2474145
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC NameN-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)NCc2ccccc2)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C22H20N4O3/c23-9-4-10-26-15-18(22(27)24-14-16-5-2-1-3-6-16)21(25-26)17-7-8-19-20(13-17)29-12-11-28-19/h1-3,5-8,13,15H,4,10-12,14H2,(H,24,27)
InChIKeyUBPODSVZOAAHQA-UHFFFAOYSA-N
XLogP3.16
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
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-[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
2-(3,4-dimethoxyphenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-quinolinecarboxamide
CID 995083
(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
3-(3,4-dimethoxyphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide
CID 2333914
ethyl 4-({[3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 2360935
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide
CID 2471328
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide?
The IUPAC name of N-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide (CID 2474145) is N-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide is N#CCCn1cc(C(=O)NCc2ccccc2)c(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide?
The InChIKey is UBPODSVZOAAHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c23-9-4-10-26-15-18(22(27)24-14-16-5-2-1-3-6-16)21(25-26)17-7-8-19-20(13-17)29-12-11-28-19/h1-3,5-8,13,15H,4,10-12,14H2,(H,24,27).
What are the key properties of N-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide?
N-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 2474145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).