N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide

C21H20ClN3O3 — CID 1091765

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)c(C)c1Cl
InChIInChI=1S/C21H20ClN3O3/c1-13-20(22)14(2)25(24-13)11-16-4-3-5-17(8-16)21(26)23-10-15-6-7-18-19(9-15)28-12-27-18/h3-9H,10-12H2,1-2H3,(H,23,26)
InChIKeyMTYYEKUKNSOGJQ-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.86
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide (PubChem CID 1091765) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide
PubChem CID1091765
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)c(C)c1Cl
InChIInChI=1S/C21H20ClN3O3/c1-13-20(22)14(2)25(24-13)11-16-4-3-5-17(8-16)21(26)23-10-15-6-7-18-19(9-15)28-12-27-18/h3-9H,10-12H2,1-2H3,(H,23,26)
InChIKeyMTYYEKUKNSOGJQ-UHFFFAOYSA-N
XLogP3.86
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9036253
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CID 19290273
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 110279813
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 17088646
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CID 84556572
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CID 109051273
N-(1,3-benzodioxol-5-ylmethyl)-3-(tetrazol-1-yl)benzamide
CID 26911241
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CID 670710
N-(1,3-benzodioxol-5-ylmethyl)-3-(diethylsulfamoyl)benzamide
CID 2082413
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 27760968
3-[[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide (CID 1091765) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide is Cc1nn(Cc2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)c(C)c1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The InChIKey is MTYYEKUKNSOGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-13-20(22)14(2)25(24-13)11-16-4-3-5-17(8-16)21(26)23-10-15-6-7-18-19(9-15)28-12-27-18/h3-9H,10-12H2,1-2H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide has a molecular weight of 397.86 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 1091765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).