N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide

C28H27N3O5 — CID 46295856

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide
SMILESCOc1ccc(OC)c(-c2nn(-c3ccccc3)cc2CCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C28H27N3O5/c1-33-22-10-12-24(34-2)23(15-22)28-20(17-31(30-28)21-6-4-3-5-7-21)9-13-27(32)29-16-19-8-11-25-26(14-19)36-18-35-25/h3-8,10-12,14-15,17H,9,13,16,18H2,1-2H3,(H,29,32)
InChIKeyZJOHPURRMURTFX-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.53
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide (PubChem CID 46295856) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide
PubChem CID46295856
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide
SMILESCOc1ccc(OC)c(-c2nn(-c3ccccc3)cc2CCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C28H27N3O5/c1-33-22-10-12-24(34-2)23(15-22)28-20(17-31(30-28)21-6-4-3-5-7-21)9-13-27(32)29-16-19-8-11-25-26(14-19)36-18-35-25/h3-8,10-12,14-15,17H,9,13,16,18H2,1-2H3,(H,29,32)
InChIKeyZJOHPURRMURTFX-UHFFFAOYSA-N
XLogP4.53
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 46295867
3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(4-ethoxyphenyl)methyl]propanamide
CID 46295877
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 50768301
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 50768331
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2365021
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenoxy)propanamide
CID 2081460
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 645271
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109022582
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)propanamide
CID 50768256
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide
CID 50768344
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109022589

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide (CID 46295856) is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide is COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2CCC(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide?
The InChIKey is ZJOHPURRMURTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-33-22-10-12-24(34-2)23(15-22)28-20(17-31(30-28)21-6-4-3-5-7-21)9-13-27(32)29-16-19-8-11-25-26(14-19)36-18-35-25/h3-8,10-12,14-15,17H,9,13,16,18H2,1-2H3,(H,29,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide has a molecular weight of 485.54 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide is sourced from PubChem (CID 46295856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).