1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]urea

C18H28N4O — CID 166272280

IUPAC1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]urea
SMILESC=C1C(NC(=O)NCCc2cnn(C)c2C)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C18H28N4O/c1-11-15-8-14(18(15,3)4)9-16(11)21-17(23)19-7-6-13-10-20-22(5)12(13)2/h10,14-16H,1,6-9H2,2-5H3,(H2,19,21,23)/t14-,15+,16?/m1/s1
InChIKeyXSVAYYMFTABQQG-YSPPHNQVSA-N
MW316.45 g/mol
LogP2.56
Rot. Bonds4

About 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]urea

1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]urea (PubChem CID 166272280) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]urea
PubChem CID166272280
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]urea
SMILESC=C1C(NC(=O)NCCc2cnn(C)c2C)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C18H28N4O/c1-11-15-8-14(18(15,3)4)9-16(11)21-17(23)19-7-6-13-10-20-22(5)12(13)2/h10,14-16H,1,6-9H2,2-5H3,(H2,19,21,23)/t14-,15+,16?/m1/s1
InChIKeyXSVAYYMFTABQQG-YSPPHNQVSA-N
XLogP2.56
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(6-oxopyridazin-1-yl)ethyl]urea
CID 166279714
1-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methyl]urea
CID 97066420
1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
CID 146084594
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-methylidenecyclobutane-1-carboxamide
CID 126840448
N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]cyclopentanamine
CID 115702967
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,2-dimethylcyclobutan-1-ol
CID 115977863
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-pentan-3-yloxan-4-yl)urea
CID 75499262
1-(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
CID 75475378
N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]propan-2-amine
CID 79596541
3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-N-ethylpyrrolidine-1-carboxamide
CID 138994694
1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123293
3-cyclopropyl-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]propanoic acid
CID 106037678

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]urea (CID 166272280) is 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]urea is C=C1C(NC(=O)NCCc2cnn(C)c2C)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is XSVAYYMFTABQQG-YSPPHNQVSA-N. The full InChI is InChI=1S/C18H28N4O/c1-11-15-8-14(18(15,3)4)9-16(11)21-17(23)19-7-6-13-10-20-22(5)12(13)2/h10,14-16H,1,6-9H2,2-5H3,(H2,19,21,23)/t14-,15+,16?/m1/s1.
What are the key properties of 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]urea?
1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 316.45 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 166272280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).