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

C22H22ClN3O3 — CID 71448531

IUPACN-[(3-chlorophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)NCc1cccc(Cl)c1)n1cc(-c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C22H22ClN3O3/c1-22(2,21(27)24-12-15-4-3-5-18(23)10-15)26-14-17(13-25-26)16-6-7-19-20(11-16)29-9-8-28-19/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,24,27)
InChIKeyCDFGLYYISXRJOM-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.03
Rot. Bonds5

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

N-[(3-chlorophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide (PubChem CID 71448531) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide
PubChem CID71448531
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)NCc1cccc(Cl)c1)n1cc(-c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C22H22ClN3O3/c1-22(2,21(27)24-12-15-4-3-5-18(23)10-15)26-14-17(13-25-26)16-6-7-19-20(11-16)29-9-8-28-19/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,24,27)
InChIKeyCDFGLYYISXRJOM-UHFFFAOYSA-N
XLogP4.03
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide (CID 71448531) is N-[(3-chlorophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide is CC(C)(C(=O)NCc1cccc(Cl)c1)n1cc(-c2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide?
The InChIKey is CDFGLYYISXRJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-22(2,21(27)24-12-15-4-3-5-18(23)10-15)26-14-17(13-25-26)16-6-7-19-20(11-16)29-9-8-28-19/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,24,27).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide?
N-[(3-chlorophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide has a molecular weight of 411.89 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide is sourced from PubChem (CID 71448531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).