N-[(2-bromophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide

C22H22BrN3O3 — CID 71448524

IUPACN-[(2-bromophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)NCc1ccccc1Br)n1cc(-c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C22H22BrN3O3/c1-22(2,21(27)24-12-16-5-3-4-6-18(16)23)26-14-17(13-25-26)15-7-8-19-20(11-15)29-10-9-28-19/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,24,27)
InChIKeyRWMSUSFGLMRTPS-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.14
Rot. Bonds5

About N-[(2-bromophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide

N-[(2-bromophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide (PubChem CID 71448524) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide
PubChem CID71448524
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC NameN-[(2-bromophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)NCc1ccccc1Br)n1cc(-c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C22H22BrN3O3/c1-22(2,21(27)24-12-16-5-3-4-6-18(16)23)26-14-17(13-25-26)15-7-8-19-20(11-15)29-10-9-28-19/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,24,27)
InChIKeyRWMSUSFGLMRTPS-UHFFFAOYSA-N
XLogP4.14
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide (CID 71448524) is N-[(2-bromophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide is CC(C)(C(=O)NCc1ccccc1Br)n1cc(-c2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide?
The InChIKey is RWMSUSFGLMRTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-22(2,21(27)24-12-16-5-3-4-6-18(16)23)26-14-17(13-25-26)15-7-8-19-20(11-15)29-10-9-28-19/h3-8,11,13-14H,9-10,12H2,1-2H3,(H,24,27).
What are the key properties of N-[(2-bromophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide?
N-[(2-bromophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide has a molecular weight of 456.34 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide is sourced from PubChem (CID 71448524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).