N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide

C21H21N3O3 — CID 55569850

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide
SMILESCCc1c(C(=O)NCc2ccc3c(c2)OCCO3)cnn1-c1ccccc1
InChIInChI=1S/C21H21N3O3/c1-2-18-17(14-23-24(18)16-6-4-3-5-7-16)21(25)22-13-15-8-9-19-20(12-15)27-11-10-26-19/h3-9,12,14H,2,10-11,13H2,1H3,(H,22,25)
InChIKeyNPFCEWCNBLWCTC-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.14
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide (PubChem CID 55569850) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide
PubChem CID55569850
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide
SMILESCCc1c(C(=O)NCc2ccc3c(c2)OCCO3)cnn1-c1ccccc1
InChIInChI=1S/C21H21N3O3/c1-2-18-17(14-23-24(18)16-6-4-3-5-7-16)21(25)22-13-15-8-9-19-20(12-15)27-11-10-26-19/h3-9,12,14H,2,10-11,13H2,1H3,(H,22,25)
InChIKeyNPFCEWCNBLWCTC-UHFFFAOYSA-N
XLogP3.14
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20914926
5-ethyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 32588419
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 24555312
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 134043311
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 32937999
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-oxo-1-phenylpyridazine-3-carboxamide
CID 31855931
1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid
CID 82361143
1-(3-chlorophenyl)-5-ethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55814229
5-ethyl-N-(2-hydroxy-3-phenylpropyl)-1-phenylpyrazole-4-carboxamide
CID 111102770
N-[2-(3,4-diethoxyphenyl)ethyl]-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 46577690
N-[(4-carbamoylphenyl)methyl]-1-(3-chlorophenyl)-5-ethylpyrazole-4-carboxamide
CID 46589750
5-ethyl-N-(2-methylsulfonylethyl)-1-phenylpyrazole-4-carboxamide
CID 60545454

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide (CID 55569850) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide is CCc1c(C(=O)NCc2ccc3c(c2)OCCO3)cnn1-c1ccccc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is NPFCEWCNBLWCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-18-17(14-23-24(18)16-6-4-3-5-7-16)21(25)22-13-15-8-9-19-20(12-15)27-11-10-26-19/h3-9,12,14H,2,10-11,13H2,1H3,(H,22,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 55569850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).