ethane;1-[(2E)-6-methoxyhepta-2,6-dien-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea

C24H36N4O3 — CID 143251152

IUPACethane;1-[(2E)-6-methoxyhepta-2,6-dien-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea
SMILESC=C(CC/C(=C\C)NC(=O)Nc1c2c(nn1-c1ccccc1)COC2)OC.CC.CC
InChIInChI=1S/C20H24N4O3.2C2H6/c1-4-15(11-10-14(2)26-3)21-20(25)22-19-17-12-27-13-18(17)23-24(19)16-8-6-5-7-9-16;2*1-2/h4-9H,2,10-13H2,1,3H3,(H2,21,22,25);2*1-2H3/b15-4+;;
InChIKeyORMNKBQDCGJNCG-NWSSSQCHSA-N
MW428.58 g/mol
LogP5.92
Rot. Bonds7

About ethane;1-[(2E)-6-methoxyhepta-2,6-dien-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea

ethane;1-[(2E)-6-methoxyhepta-2,6-dien-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea (PubChem CID 143251152) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is ethane;1-[(2E)-6-methoxyhepta-2,6-dien-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea.

Molecular Properties

Compound Nameethane;1-[(2E)-6-methoxyhepta-2,6-dien-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea
PubChem CID143251152
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Nameethane;1-[(2E)-6-methoxyhepta-2,6-dien-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea
SMILESC=C(CC/C(=C\C)NC(=O)Nc1c2c(nn1-c1ccccc1)COC2)OC.CC.CC
InChIInChI=1S/C20H24N4O3.2C2H6/c1-4-15(11-10-14(2)26-3)21-20(25)22-19-17-12-27-13-18(17)23-24(19)16-8-6-5-7-9-16;2*1-2/h4-9H,2,10-13H2,1,3H3,(H2,21,22,25);2*1-2H3/b15-4+;;
InChIKeyORMNKBQDCGJNCG-NWSSSQCHSA-N
XLogP5.92
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2R)-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea
CID 90169144
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)propanamide
CID 55480091
2-(methoxymethyl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-1,3-thiazole-4-carboxamide
CID 48574488
4-(2-ethoxyphenoxy)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)butanamide
CID 30007210
1-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 163745333
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)butanamide
CID 3563915
1-[(4R)-6-methyloctan-4-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 167207543
N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 55871721
(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)carbamic acid
CID 71014545
N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)cyclopropanecarboxamide
CID 4191213
methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate
CID 71041399
1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
CID 118128926

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2E)-6-methoxyhepta-2,6-dien-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea?
The IUPAC name of ethane;1-[(2E)-6-methoxyhepta-2,6-dien-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea (CID 143251152) is ethane;1-[(2E)-6-methoxyhepta-2,6-dien-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea.
What is the SMILES notation for ethane;1-[(2E)-6-methoxyhepta-2,6-dien-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea?
The canonical SMILES for ethane;1-[(2E)-6-methoxyhepta-2,6-dien-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea is C=C(CC/C(=C\C)NC(=O)Nc1c2c(nn1-c1ccccc1)COC2)OC.CC.CC.
What is the InChIKey of ethane;1-[(2E)-6-methoxyhepta-2,6-dien-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea?
The InChIKey is ORMNKBQDCGJNCG-NWSSSQCHSA-N. The full InChI is InChI=1S/C20H24N4O3.2C2H6/c1-4-15(11-10-14(2)26-3)21-20(25)22-19-17-12-27-13-18(17)23-24(19)16-8-6-5-7-9-16;2*1-2/h4-9H,2,10-13H2,1,3H3,(H2,21,22,25);2*1-2H3/b15-4+;;.
What are the key properties of ethane;1-[(2E)-6-methoxyhepta-2,6-dien-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea?
ethane;1-[(2E)-6-methoxyhepta-2,6-dien-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea has a molecular weight of 428.58 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2E)-6-methoxyhepta-2,6-dien-3-yl]-3-(2-phenyl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)urea is sourced from PubChem (CID 143251152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).