2-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]-N-[(3-chlorophenyl)methyl]-2-methylpropanamide

C21H20ClN3O3 — CID 71729638

IUPAC2-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]-N-[(3-chlorophenyl)methyl]-2-methylpropanamide
SMILESCC(C)(C(=O)NCc1cccc(Cl)c1)n1cc(-c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C21H20ClN3O3/c1-21(2,20(26)23-10-14-4-3-5-17(22)8-14)25-12-16(11-24-25)15-6-7-18-19(9-15)28-13-27-18/h3-9,11-12H,10,13H2,1-2H3,(H,23,26)
InChIKeyOFEUYHYNBXNFJU-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.98
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]-N-[(3-chlorophenyl)methyl]-2-methylpropanamide

2-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]-N-[(3-chlorophenyl)methyl]-2-methylpropanamide (PubChem CID 71729638) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]-N-[(3-chlorophenyl)methyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]-N-[(3-chlorophenyl)methyl]-2-methylpropanamide
PubChem CID71729638
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]-N-[(3-chlorophenyl)methyl]-2-methylpropanamide
SMILESCC(C)(C(=O)NCc1cccc(Cl)c1)n1cc(-c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C21H20ClN3O3/c1-21(2,20(26)23-10-14-4-3-5-17(22)8-14)25-12-16(11-24-25)15-6-7-18-19(9-15)28-13-27-18/h3-9,11-12H,10,13H2,1-2H3,(H,23,26)
InChIKeyOFEUYHYNBXNFJU-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide
CID 71448531
N-[(2-bromophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide
CID 71448524
5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 650426
5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine
CID 650427
3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 86207063
2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-[(2-methoxyphenyl)methyl]-2-methylpropanamide
CID 71448491
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 110301206
2-methyl-2-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazol-1-yl]propanoic acid
CID 171364727
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 113197712
N-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 71448790
1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methylguanidine
CID 111581101
2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide
CID 113197703

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]-N-[(3-chlorophenyl)methyl]-2-methylpropanamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]-N-[(3-chlorophenyl)methyl]-2-methylpropanamide (CID 71729638) is 2-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]-N-[(3-chlorophenyl)methyl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]-N-[(3-chlorophenyl)methyl]-2-methylpropanamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]-N-[(3-chlorophenyl)methyl]-2-methylpropanamide is CC(C)(C(=O)NCc1cccc(Cl)c1)n1cc(-c2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]-N-[(3-chlorophenyl)methyl]-2-methylpropanamide?
The InChIKey is OFEUYHYNBXNFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-21(2,20(26)23-10-14-4-3-5-17(22)8-14)25-12-16(11-24-25)15-6-7-18-19(9-15)28-13-27-18/h3-9,11-12H,10,13H2,1-2H3,(H,23,26).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]-N-[(3-chlorophenyl)methyl]-2-methylpropanamide?
2-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]-N-[(3-chlorophenyl)methyl]-2-methylpropanamide has a molecular weight of 397.86 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]-N-[(3-chlorophenyl)methyl]-2-methylpropanamide is sourced from PubChem (CID 71729638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).