N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide

C20H17BrClN3O3 — CID 26902934

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(=O)Nc3cc4c(cc3Br)OCCO4)cc2)c(C)c1Cl
InChIInChI=1S/C20H17BrClN3O3/c1-11-19(22)12(2)25(24-11)14-5-3-13(4-6-14)20(26)23-16-10-18-17(9-15(16)21)27-7-8-28-18/h3-6,9-10H,7-8H2,1-2H3,(H,23,26)
InChIKeyPXJMBHDPHMXFPV-UHFFFAOYSA-N
MW462.73 g/mol
LogP4.93
Rot. Bonds3

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide (PubChem CID 26902934) has the molecular formula C20H17BrClN3O3 and a molecular weight of 462.73 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide
PubChem CID26902934
Molecular FormulaC20H17BrClN3O3
Molecular Weight462.73 g/mol
Exact Mass461.01
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(=O)Nc3cc4c(cc3Br)OCCO4)cc2)c(C)c1Cl
InChIInChI=1S/C20H17BrClN3O3/c1-11-19(22)12(2)25(24-11)14-5-3-13(4-6-14)20(26)23-16-10-18-17(9-15(16)21)27-7-8-28-18/h3-6,9-10H,7-8H2,1-2H3,(H,23,26)
InChIKeyPXJMBHDPHMXFPV-UHFFFAOYSA-N
XLogP4.93
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.73
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,5-dimethoxyphenyl)benzamide
CID 26415061
N-(5-chloro-2,4-dimethoxyphenyl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide
CID 42057925
N-[2-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-fluorophenyl]pyridine-2-carboxamide
CID 55985472
3-bromo-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]benzamide
CID 35760792
2-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-N-propan-2-ylbenzamide
CID 46436724
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 51278851
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3-methoxyphenyl)benzamide
CID 26914610
4-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]amino]-N-(2-methoxyphenyl)benzamide
CID 26522602
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-cyanophenyl)benzamide
CID 26289954
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3-methyl-2-pyridinyl)benzamide
CID 35032045
[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 18287222
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 43026028

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide (CID 26902934) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide is Cc1nn(-c2ccc(C(=O)Nc3cc4c(cc3Br)OCCO4)cc2)c(C)c1Cl.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide?
The InChIKey is PXJMBHDPHMXFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN3O3/c1-11-19(22)12(2)25(24-11)14-5-3-13(4-6-14)20(26)23-16-10-18-17(9-15(16)21)27-7-8-28-18/h3-6,9-10H,7-8H2,1-2H3,(H,23,26).
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide has a molecular weight of 462.73 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzamide is sourced from PubChem (CID 26902934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).