N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide

C21H21N3O4 — CID 4776790

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1ccc(C)c(OCn2ccc(C(=O)Nc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C21H21N3O4/c1-14-3-4-15(2)19(11-14)28-13-24-8-7-17(23-24)21(25)22-16-5-6-18-20(12-16)27-10-9-26-18/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,25)
InChIKeyGZAILZSXKTXBGV-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.56
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 4776790) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID4776790
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1ccc(C)c(OCn2ccc(C(=O)Nc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C21H21N3O4/c1-14-3-4-15(2)19(11-14)28-13-24-8-7-17(23-24)21(25)22-16-5-6-18-20(12-16)27-10-9-26-18/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,25)
InChIKeyGZAILZSXKTXBGV-UHFFFAOYSA-N
XLogP3.56
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide
CID 17021937
N-(cyclopropylmethyl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 95756234
N-(5-chloro-2-pyridinyl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 4776497
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471601
N-(3-chloro-2-methylphenyl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 4776810
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2,5-dimethylanilino)pyridine-2-carboxamide
CID 109198075
1-[(2,5-dimethylphenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide
CID 19272828
N-(4-bromo-2-fluorophenyl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19272770
N-[4-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19277888
1-[(2,5-dimethylphenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19272997
N-(3-fluoro-4-methylphenyl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 4865744
4-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
CID 19273003

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide (CID 4776790) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide is Cc1ccc(C)c(OCn2ccc(C(=O)Nc3ccc4c(c3)OCCO4)n2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is GZAILZSXKTXBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-3-4-15(2)19(11-14)28-13-24-8-7-17(23-24)21(25)22-16-5-6-18-20(12-16)27-10-9-26-18/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 4776790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).