1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea

C23H26N4O3 — CID 42891854

IUPAC1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea
SMILESCc1ccc(-n2ncc(C(C)NC(=O)NC(C)c3ccc4c(c3)OCO4)c2C)cc1
InChIInChI=1S/C23H26N4O3/c1-14-5-8-19(9-6-14)27-17(4)20(12-24-27)16(3)26-23(28)25-15(2)18-7-10-21-22(11-18)30-13-29-21/h5-12,15-16H,13H2,1-4H3,(H2,25,26,28)
InChIKeyIULGPYRMYPLXLQ-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.34
Rot. Bonds5

About 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea (PubChem CID 42891854) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea
PubChem CID42891854
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea
SMILESCc1ccc(-n2ncc(C(C)NC(=O)NC(C)c3ccc4c(c3)OCO4)c2C)cc1
InChIInChI=1S/C23H26N4O3/c1-14-5-8-19(9-6-14)27-17(4)20(12-24-27)16(3)26-23(28)25-15(2)18-7-10-21-22(11-18)30-13-29-21/h5-12,15-16H,13H2,1-4H3,(H2,25,26,28)
InChIKeyIULGPYRMYPLXLQ-UHFFFAOYSA-N
XLogP4.34
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea
CID 42954742
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]acetamide
CID 42889288
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea
CID 45153916
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea
CID 47139460
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide
CID 86944259
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-hydroxy-4-methylbenzamide
CID 51323702
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide
CID 113220566
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 16517224
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methylpyrazolo[1,5-b]pyridazine-3-carboxamide
CID 166386512
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide
CID 60648461

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea (CID 42891854) is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea is Cc1ccc(-n2ncc(C(C)NC(=O)NC(C)c3ccc4c(c3)OCO4)c2C)cc1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea?
The InChIKey is IULGPYRMYPLXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-14-5-8-19(9-6-14)27-17(4)20(12-24-27)16(3)26-23(28)25-15(2)18-7-10-21-22(11-18)30-13-29-21/h5-12,15-16H,13H2,1-4H3,(H2,25,26,28).
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea?
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea has a molecular weight of 406.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea is sourced from PubChem (CID 42891854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).