1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea

C18H22N4O4 — CID 121145357

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1cnn(CC2CCCCO2)c1
InChIInChI=1S/C18H22N4O4/c23-18(19-8-13-4-5-16-17(7-13)26-12-25-16)21-14-9-20-22(10-14)11-15-3-1-2-6-24-15/h4-5,7,9-10,15H,1-3,6,8,11-12H2,(H2,19,21,23)
InChIKeyLULXOJSNHUMWBH-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.50
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea (PubChem CID 121145357) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea
PubChem CID121145357
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1cnn(CC2CCCCO2)c1
InChIInChI=1S/C18H22N4O4/c23-18(19-8-13-4-5-16-17(7-13)26-12-25-16)21-14-9-20-22(10-14)11-15-3-1-2-6-24-15/h4-5,7,9-10,15H,1-3,6,8,11-12H2,(H2,19,21,23)
InChIKeyLULXOJSNHUMWBH-UHFFFAOYSA-N
XLogP2.50
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 129354398
1-[(2,4-dimethylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87038939
1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 87037090
1-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-3-propan-2-ylurea
CID 121145347
N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 121145309
N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 129356517
2-(2-chlorophenyl)-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]acetamide
CID 121016977
N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-2-pyridin-3-ylacetamide
CID 119099770
4-[(carbamoylamino)methyl]-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 136578207
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
CID 38164885
2-cyclopentyl-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]acetamide
CID 129355562
1-(3-cyclohexyloxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87038226

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea (CID 121145357) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea is O=C(NCc1ccc2c(c1)OCO2)Nc1cnn(CC2CCCCO2)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea?
The InChIKey is LULXOJSNHUMWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c23-18(19-8-13-4-5-16-17(7-13)26-12-25-16)21-14-9-20-22(10-14)11-15-3-1-2-6-24-15/h4-5,7,9-10,15H,1-3,6,8,11-12H2,(H2,19,21,23).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea has a molecular weight of 358.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 121145357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).