1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea

C22H21N5O3 — CID 43992554

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H21N5O3/c28-22(24-17-7-9-19-20(13-17)30-14-29-19)23-16-5-3-15(4-6-16)18-8-10-21(26-25-18)27-11-1-2-12-27/h3-10,13H,1-2,11-12,14H2,(H2,23,24,28)
InChIKeySESHDWMMRYDOBB-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.12
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea (PubChem CID 43992554) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
PubChem CID43992554
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H21N5O3/c28-22(24-17-7-9-19-20(13-17)30-14-29-19)23-16-5-3-15(4-6-16)18-8-10-21(26-25-18)27-11-1-2-12-27/h3-10,13H,1-2,11-12,14H2,(H2,23,24,28)
InChIKeySESHDWMMRYDOBB-UHFFFAOYSA-N
XLogP4.12
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991826
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 7593475
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(1,3-benzodioxol-5-yloxy)acetamide
CID 43992237
1-phenyl-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992543
(3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055762
1-(4-methylphenyl)-3-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992694
1-(1,3-benzodioxol-5-yl)-3-[4-(6-methoxypyridazin-3-yl)phenyl]urea
CID 43991227
N-(1,3-benzodioxol-5-yl)-4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334562
(3S)-N-(1,3-benzodioxol-5-yl)-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 30866144
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 50816257
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992587
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea
CID 43991408

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea (CID 43992554) is 1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea is O=C(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea?
The InChIKey is SESHDWMMRYDOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c28-22(24-17-7-9-19-20(13-17)30-14-29-19)23-16-5-3-15(4-6-16)18-8-10-21(26-25-18)27-11-1-2-12-27/h3-10,13H,1-2,11-12,14H2,(H2,23,24,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea has a molecular weight of 403.44 g/mol, XLogP of 4.12, 4 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-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea is sourced from PubChem (CID 43992554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).