1-(1,3-benzodioxol-5-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea

C16H18N4O3 — CID 71942472

IUPAC1-(1,3-benzodioxol-5-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
SMILESCn1ncc2c1CCCC2NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N4O3/c1-20-13-4-2-3-12(11(13)8-17-20)19-16(21)18-10-5-6-14-15(7-10)23-9-22-14/h5-8,12H,2-4,9H2,1H3,(H2,18,19,21)
InChIKeyIQWIYTZRAXKVRI-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.35
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea

1-(1,3-benzodioxol-5-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea (PubChem CID 71942472) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
PubChem CID71942472
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
SMILESCn1ncc2c1CCCC2NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N4O3/c1-20-13-4-2-3-12(11(13)8-17-20)19-16(21)18-10-5-6-14-15(7-10)23-9-22-14/h5-8,12H,2-4,9H2,1H3,(H2,18,19,21)
InChIKeyIQWIYTZRAXKVRI-UHFFFAOYSA-N
XLogP2.35
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methyl-1,3-benzoxazol-6-yl)-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 95349793
N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 94145039
1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 94164715
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254628
N'-(4-methylsulfanylphenyl)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)oxamide
CID 47044392
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide
CID 38814292
1-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
CID 86892884
2-cyano-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetamide
CID 110470107
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 94178850
(E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide
CID 110470220
2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 55738803
(2R)-N-[3-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 93252443

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea (CID 71942472) is 1-(1,3-benzodioxol-5-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea is Cn1ncc2c1CCCC2NC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea?
The InChIKey is IQWIYTZRAXKVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-20-13-4-2-3-12(11(13)8-17-20)19-16(21)18-10-5-6-14-15(7-10)23-9-22-14/h5-8,12H,2-4,9H2,1H3,(H2,18,19,21).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea?
1-(1,3-benzodioxol-5-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea has a molecular weight of 314.35 g/mol, XLogP of 2.35, 2 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-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea is sourced from PubChem (CID 71942472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).