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

C25H23N3O4 — CID 50768331

IUPAC3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C25H23N3O4/c1-17-7-10-21(32-17)14-26-24(29)12-9-19-15-28(20-5-3-2-4-6-20)27-25(19)18-8-11-22-23(13-18)31-16-30-22/h2-8,10-11,13,15H,9,12,14,16H2,1H3,(H,26,29)
InChIKeySNCHJEIZMASGJR-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.42
Rot. Bonds7

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

3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide (PubChem CID 50768331) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
PubChem CID50768331
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C25H23N3O4/c1-17-7-10-21(32-17)14-26-24(29)12-9-19-15-28(20-5-3-2-4-6-20)27-25(19)18-8-11-22-23(13-18)31-16-30-22/h2-8,10-11,13,15H,9,12,14,16H2,1H3,(H,26,29)
InChIKeySNCHJEIZMASGJR-UHFFFAOYSA-N
XLogP4.42
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(1-phenylethyl)propanamide
CID 50768256
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide
CID 50768344
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]ethanamine
CID 26331039
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide
CID 46295856
N-benzyl-3-(1,3-diphenylpyrazol-4-yl)propanamide
CID 46295888
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide
CID 3397094
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide
CID 92866995
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine
CID 42214502
3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 19513258
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine
CID 25382523
3-[4-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]propanamide
CID 29214560

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide (CID 50768331) is 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide is Cc1ccc(CNC(=O)CCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide?
The InChIKey is SNCHJEIZMASGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-17-7-10-21(32-17)14-26-24(29)12-9-19-15-28(20-5-3-2-4-6-20)27-25(19)18-8-11-22-23(13-18)31-16-30-22/h2-8,10-11,13,15H,9,12,14,16H2,1H3,(H,26,29).
What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide?
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide has a molecular weight of 429.48 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide is sourced from PubChem (CID 50768331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).