3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide

C21H20ClN3O4 — CID 158120749

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide
SMILESCc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3CO)OCO4)c2)c(C)c1Cl
InChIInChI=1S/C21H20ClN3O4/c1-12-19(22)13(2)25(23-12)15-6-4-5-14(9-15)21(27)24(3)17-7-8-18-20(16(17)10-26)29-11-28-18/h4-9,26H,10-11H2,1-3H3
InChIKeyDIQHJPADAOFGSY-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.64
Rot. Bonds4

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide (PubChem CID 158120749) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide
PubChem CID158120749
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide
SMILESCc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3CO)OCO4)c2)c(C)c1Cl
InChIInChI=1S/C21H20ClN3O4/c1-12-19(22)13(2)25(23-12)15-6-4-5-14(9-15)21(27)24(3)17-7-8-18-20(16(17)10-26)29-11-28-18/h4-9,26H,10-11H2,1-3H3
InChIKeyDIQHJPADAOFGSY-UHFFFAOYSA-N
XLogP3.64
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide
CID 158120747
N-[4-(chloromethyl)-1,3-benzodioxol-5-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 142428958
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-phenylbenzamide
CID 142429119
N-(1,3-benzoxazol-5-yl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
CID 135330958
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid
CID 142429076
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)-N-methylbenzamide
CID 142429020
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 135330853
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 142429012
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,3-benzoxazol-6-yl)-N-methylbenzamide
CID 135330856
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(6-methoxy-3-pyridinyl)-N-methylbenzamide
CID 135331470
tert-butyl 7-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 142429031
[1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol
CID 39349138

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide (CID 158120749) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide is Cc1nn(-c2cccc(C(=O)N(C)c3ccc4c(c3CO)OCO4)c2)c(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide?
The InChIKey is DIQHJPADAOFGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-12-19(22)13(2)25(23-12)15-6-4-5-14(9-15)21(27)24(3)17-7-8-18-20(16(17)10-26)29-11-28-18/h4-9,26H,10-11H2,1-3H3.
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide has a molecular weight of 413.86 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-(hydroxymethyl)-1,3-benzodioxol-5-yl]-N-methylbenzamide is sourced from PubChem (CID 158120749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).