1-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-3-(oxolan-2-ylmethyl)urea

C21H30N6O3 — CID 126936889

IUPAC1-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-3-(oxolan-2-ylmethyl)urea
SMILESCc1cc(C)n(-c2ccc(=O)n(C3CCC(NC(=O)NCC4CCCO4)CC3)n2)n1
InChIInChI=1S/C21H30N6O3/c1-14-12-15(2)26(24-14)19-9-10-20(28)27(25-19)17-7-5-16(6-8-17)23-21(29)22-13-18-4-3-11-30-18/h9-10,12,16-18H,3-8,11,13H2,1-2H3,(H2,22,23,29)
InChIKeyYQQHYRQHZWLJTB-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.01
Rot. Bonds5

About 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-3-(oxolan-2-ylmethyl)urea

1-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-3-(oxolan-2-ylmethyl)urea (PubChem CID 126936889) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-3-(oxolan-2-ylmethyl)urea
PubChem CID126936889
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name1-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-3-(oxolan-2-ylmethyl)urea
SMILESCc1cc(C)n(-c2ccc(=O)n(C3CCC(NC(=O)NCC4CCCO4)CC3)n2)n1
InChIInChI=1S/C21H30N6O3/c1-14-12-15(2)26(24-14)19-9-10-20(28)27(25-19)17-7-5-16(6-8-17)23-21(29)22-13-18-4-3-11-30-18/h9-10,12,16-18H,3-8,11,13H2,1-2H3,(H2,22,23,29)
InChIKeyYQQHYRQHZWLJTB-UHFFFAOYSA-N
XLogP2.01
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(cyclobutylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 126937029
N-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide
CID 126936914
6-(3,5-dimethylpyrazol-1-yl)-2-[4-[(5-methylfuran-2-yl)methylamino]cyclohexyl]pyridazin-3-one
CID 126937016
4-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42906161
1-cyclopropyl-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 129365048
6-(3,5-dimethylpyrazol-1-yl)-2-[4-(2-phenylethylamino)cyclohexyl]pyridazin-3-one
CID 126937014
6-(3,5-dimethylpyrazol-1-yl)-2-[4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl]pyridazin-3-one
CID 126936965
6-(3,5-dimethylpyrazol-1-yl)-2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]pyridazin-3-one
CID 126937003
6-(3,5-dimethylpyrazol-1-yl)-2-[4-[(4-methylphthalazin-1-yl)amino]cyclohexyl]pyridazin-3-one
CID 126937040
2-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 126936999
1-cyclooctyl-3-(oxolan-2-ylmethyl)urea
CID 75865148
1-cyclohexyl-3-(oxolan-2-ylmethyl)urea
CID 2886315

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-3-(oxolan-2-ylmethyl)urea (CID 126936889) is 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-3-(oxolan-2-ylmethyl)urea is Cc1cc(C)n(-c2ccc(=O)n(C3CCC(NC(=O)NCC4CCCO4)CC3)n2)n1.
What is the InChIKey of 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-3-(oxolan-2-ylmethyl)urea?
The InChIKey is YQQHYRQHZWLJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-14-12-15(2)26(24-14)19-9-10-20(28)27(25-19)17-7-5-16(6-8-17)23-21(29)22-13-18-4-3-11-30-18/h9-10,12,16-18H,3-8,11,13H2,1-2H3,(H2,22,23,29).
What are the key properties of 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-3-(oxolan-2-ylmethyl)urea?
1-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-3-(oxolan-2-ylmethyl)urea has a molecular weight of 414.51 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]cyclohexyl]-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 126936889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).