[3-[(3Z,5E,7Z)-7-(1-cyclobutylethylidene)-8-oxoundeca-3,5-dien-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

C28H36N4O2 — CID 134567506

IUPAC[3-[(3Z,5E,7Z)-7-(1-cyclobutylethylidene)-8-oxoundeca-3,5-dien-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCC/C=C\C(=C/C(C(=O)CCC)=C(\C)C1CCC1)c1nn(-c2ccccc2)c(NC(N)=O)c1C
InChIInChI=1S/C28H36N4O2/c1-5-7-13-22(18-24(25(33)12-6-2)19(3)21-14-11-15-21)26-20(4)27(30-28(29)34)32(31-26)23-16-9-8-10-17-23/h7-10,13,16-18,21H,5-6,11-12,14-15H2,1-4H3,(H3,29,30,34)/b13-7-,22-18+,24-19-
InChIKeyJTCPOCQTWVDZBW-VBFPWZKISA-N
MW460.62 g/mol
LogP6.51
Rot. Bonds10

About [3-[(3Z,5E,7Z)-7-(1-cyclobutylethylidene)-8-oxoundeca-3,5-dien-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

[3-[(3Z,5E,7Z)-7-(1-cyclobutylethylidene)-8-oxoundeca-3,5-dien-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 134567506) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is [3-[(3Z,5E,7Z)-7-(1-cyclobutylethylidene)-8-oxoundeca-3,5-dien-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name[3-[(3Z,5E,7Z)-7-(1-cyclobutylethylidene)-8-oxoundeca-3,5-dien-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID134567506
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name[3-[(3Z,5E,7Z)-7-(1-cyclobutylethylidene)-8-oxoundeca-3,5-dien-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCC/C=C\C(=C/C(C(=O)CCC)=C(\C)C1CCC1)c1nn(-c2ccccc2)c(NC(N)=O)c1C
InChIInChI=1S/C28H36N4O2/c1-5-7-13-22(18-24(25(33)12-6-2)19(3)21-14-11-15-21)26-20(4)27(30-28(29)34)32(31-26)23-16-9-8-10-17-23/h7-10,13,16-18,21H,5-6,11-12,14-15H2,1-4H3,(H3,29,30,34)/b13-7-,22-18+,24-19-
InChIKeyJTCPOCQTWVDZBW-VBFPWZKISA-N
XLogP6.51
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
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ethyl 4-(cyclopropanecarbonylamino)-6-oxo-1-phenylpyridazine-3-carboxylate
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[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
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[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea
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ethyl 5-(cyclopentanecarbonylamino)-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [3-[(3Z,5E,7Z)-7-(1-cyclobutylethylidene)-8-oxoundeca-3,5-dien-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of [3-[(3Z,5E,7Z)-7-(1-cyclobutylethylidene)-8-oxoundeca-3,5-dien-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 134567506) is [3-[(3Z,5E,7Z)-7-(1-cyclobutylethylidene)-8-oxoundeca-3,5-dien-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for [3-[(3Z,5E,7Z)-7-(1-cyclobutylethylidene)-8-oxoundeca-3,5-dien-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for [3-[(3Z,5E,7Z)-7-(1-cyclobutylethylidene)-8-oxoundeca-3,5-dien-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is CC/C=C\C(=C/C(C(=O)CCC)=C(\C)C1CCC1)c1nn(-c2ccccc2)c(NC(N)=O)c1C.
What is the InChIKey of [3-[(3Z,5E,7Z)-7-(1-cyclobutylethylidene)-8-oxoundeca-3,5-dien-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is JTCPOCQTWVDZBW-VBFPWZKISA-N. The full InChI is InChI=1S/C28H36N4O2/c1-5-7-13-22(18-24(25(33)12-6-2)19(3)21-14-11-15-21)26-20(4)27(30-28(29)34)32(31-26)23-16-9-8-10-17-23/h7-10,13,16-18,21H,5-6,11-12,14-15H2,1-4H3,(H3,29,30,34)/b13-7-,22-18+,24-19-.
What are the key properties of [3-[(3Z,5E,7Z)-7-(1-cyclobutylethylidene)-8-oxoundeca-3,5-dien-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
[3-[(3Z,5E,7Z)-7-(1-cyclobutylethylidene)-8-oxoundeca-3,5-dien-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 460.62 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3Z,5E,7Z)-7-(1-cyclobutylethylidene)-8-oxoundeca-3,5-dien-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 134567506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).