1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

C20H26N4O3 — CID 71895932

IUPAC1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1CCNC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C20H26N4O3/c1-13-16(14(2)24(3)23-13)8-11-21-19(25)22-15-6-7-17-18(12-15)27-20(26-17)9-4-5-10-20/h6-7,12H,4-5,8-11H2,1-3H3,(H2,21,22,25)
InChIKeyMWWBFBLRZLQJMU-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.44
Rot. Bonds4

About 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (PubChem CID 71895932) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
PubChem CID71895932
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1CCNC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C20H26N4O3/c1-13-16(14(2)24(3)23-13)8-11-21-19(25)22-15-6-7-17-18(12-15)27-20(26-17)9-4-5-10-20/h6-7,12H,4-5,8-11H2,1-3H3,(H2,21,22,25)
InChIKeyMWWBFBLRZLQJMU-UHFFFAOYSA-N
XLogP3.44
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
CID 46786136
1-(1,3-oxazol-4-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 126804323
1-(4-methoxyphenyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 53029159
4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid
CID 122075122
1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 47032864
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid
CID 122074473
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide
CID 24563683
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
CID 94652916
1-propan-2-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 110747749
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 7660555
ethyl 2-[1-[2-(1,3,5-trimethylpyrazol-4-yl)ethylcarbamoylamino]cyclohexyl]acetate
CID 53086242

Frequently Asked Questions

What is the IUPAC name of 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (CID 71895932) is 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is Cc1nn(C)c(C)c1CCNC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is MWWBFBLRZLQJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-13-16(14(2)24(3)23-13)8-11-21-19(25)22-15-6-7-17-18(12-15)27-20(26-17)9-4-5-10-20/h6-7,12H,4-5,8-11H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 370.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 71895932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).