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

C20H18ClN3O4 — CID 17021937

IUPAC1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide
SMILESCc1cc(OCn2ccc(C(=O)Nc3ccc4c(c3)OCCO4)n2)ccc1Cl
InChIInChI=1S/C20H18ClN3O4/c1-13-10-15(3-4-16(13)21)28-12-24-7-6-17(23-24)20(25)22-14-2-5-18-19(11-14)27-9-8-26-18/h2-7,10-11H,8-9,12H2,1H3,(H,22,25)
InChIKeyZUEIHDPPSYBCKT-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.90
Rot. Bonds5

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

1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide (PubChem CID 17021937) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is 1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide
PubChem CID17021937
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide
SMILESCc1cc(OCn2ccc(C(=O)Nc3ccc4c(c3)OCCO4)n2)ccc1Cl
InChIInChI=1S/C20H18ClN3O4/c1-13-10-15(3-4-16(13)21)28-12-24-7-6-17(23-24)20(25)22-14-2-5-18-19(11-14)27-9-8-26-18/h2-7,10-11H,8-9,12H2,1H3,(H,22,25)
InChIKeyZUEIHDPPSYBCKT-UHFFFAOYSA-N
XLogP3.90
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 4776790
1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19271313
dimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19271311
1-[(4-chloro-3-methylphenoxy)methyl]-N-cyclopropylpyrazole-3-carboxamide
CID 19271346
1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19396452
1-[(4-chloro-3-methylphenoxy)methyl]-N-[2-(diethylamino)ethyl]pyrazole-3-carboxamide
CID 19274319
N-(1,3-benzodioxol-5-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 35326705
N-(3,4-dichlorophenyl)-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275845
1-[(4-chloro-3-methylphenoxy)methyl]-N-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 4865245
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19275265
4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 19274310
1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19274239

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide (CID 17021937) is 1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide is Cc1cc(OCn2ccc(C(=O)Nc3ccc4c(c3)OCCO4)n2)ccc1Cl.
What is the InChIKey of 1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide?
The InChIKey is ZUEIHDPPSYBCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-13-10-15(3-4-16(13)21)28-12-24-7-6-17(23-24)20(25)22-14-2-5-18-19(11-14)27-9-8-26-18/h2-7,10-11H,8-9,12H2,1H3,(H,22,25).
What are the key properties of 1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide?
1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide has a molecular weight of 399.83 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 17021937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).