1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea

C17H22N4O3 — CID 94125086

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
SMILESCc1cc(C)n(C[C@H](C)CNC(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H22N4O3/c1-11(9-21-13(3)6-12(2)20-21)8-18-17(22)19-14-4-5-15-16(7-14)24-10-23-15/h4-7,11H,8-10H2,1-3H3,(H2,18,19,22)/t11-/m1/s1
InChIKeyYXFOYQPWHBXTHR-LLVKDONJSA-N
MW330.39 g/mol
LogP2.69
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea

1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea (PubChem CID 94125086) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
PubChem CID94125086
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
SMILESCc1cc(C)n(C[C@H](C)CNC(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H22N4O3/c1-11(9-21-13(3)6-12(2)20-21)8-18-17(22)19-14-4-5-15-16(7-14)24-10-23-15/h4-7,11H,8-10H2,1-3H3,(H2,18,19,22)/t11-/m1/s1
InChIKeyYXFOYQPWHBXTHR-LLVKDONJSA-N
XLogP2.69
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
CID 19590515
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
7-chloro-N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 51953808
1-(1,3-benzodioxol-5-yl)-3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea
CID 72881182
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylcarbamoylamino)acetamide
CID 110606306
4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
CID 81066358
N-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4775008
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]morpholine-4-carboxamide
CID 94031608
4-(cyclopropanecarbonylamino)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]benzamide
CID 55783643
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618588
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetamide
CID 2560584

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea (CID 94125086) is 1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea is Cc1cc(C)n(C[C@H](C)CNC(=O)Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
The InChIKey is YXFOYQPWHBXTHR-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11(9-21-13(3)6-12(2)20-21)8-18-17(22)19-14-4-5-15-16(7-14)24-10-23-15/h4-7,11H,8-10H2,1-3H3,(H2,18,19,22)/t11-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea has a molecular weight of 330.39 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea is sourced from PubChem (CID 94125086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).