1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea

C18H22N4O3 — CID 126851744

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)NC1CCC(n2cccn2)CC1
InChIInChI=1S/C18H22N4O3/c23-18(19-11-13-2-7-16-17(10-13)25-12-24-16)21-14-3-5-15(6-4-14)22-9-1-8-20-22/h1-2,7-10,14-15H,3-6,11-12H2,(H2,19,21,23)
InChIKeyCWTGDBCFOOILKE-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.59
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea (PubChem CID 126851744) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea
PubChem CID126851744
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)NC1CCC(n2cccn2)CC1
InChIInChI=1S/C18H22N4O3/c23-18(19-11-13-2-7-16-17(10-13)25-12-24-16)21-14-3-5-15(6-4-14)22-9-1-8-20-22/h1-2,7-10,14-15H,3-6,11-12H2,(H2,19,21,23)
InChIKeyCWTGDBCFOOILKE-UHFFFAOYSA-N
XLogP2.59
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea
CID 127233403
1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea
CID 115755744
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 38205059
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000432
N-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 121178356
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea
CID 51116793
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 53498052
N-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide
CID 47849124
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
N-(1,3-benzodioxol-5-ylmethyl)-4-(triazol-2-yl)piperidine-1-carboxamide
CID 121165135
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 100856062
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide
CID 92708005

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea (CID 126851744) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea is O=C(NCc1ccc2c(c1)OCO2)NC1CCC(n2cccn2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea?
The InChIKey is CWTGDBCFOOILKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-18(19-11-13-2-7-16-17(10-13)25-12-24-16)21-14-3-5-15(6-4-14)22-9-1-8-20-22/h1-2,7-10,14-15H,3-6,11-12H2,(H2,19,21,23).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea has a molecular weight of 342.40 g/mol, XLogP of 2.59, 4 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-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea is sourced from PubChem (CID 126851744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).