1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea

C21H28N4O2 — CID 71892790

IUPAC1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
SMILESCc1c(NC(=O)NCCC2CC3CCC2C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H28N4O2/c1-14-19(20(26)25(24(14)2)18-6-4-3-5-7-18)23-21(27)22-11-10-17-13-15-8-9-16(17)12-15/h3-7,15-17H,8-13H2,1-2H3,(H2,22,23,27)
InChIKeyLHOPMAWAKRGIRU-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.43
Rot. Bonds5

About 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea

1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea (PubChem CID 71892790) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
PubChem CID71892790
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
SMILESCc1c(NC(=O)NCCC2CC3CCC2C3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H28N4O2/c1-14-19(20(26)25(24(14)2)18-6-4-3-5-7-18)23-21(27)22-11-10-17-13-15-8-9-16(17)12-15/h3-7,15-17H,8-13H2,1-2H3,(H2,22,23,27)
InChIKeyLHOPMAWAKRGIRU-UHFFFAOYSA-N
XLogP3.43
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18558035
(1S,2S,3S,4R)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922596
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(furan-2-ylmethoxy)propyl]urea
CID 55694215
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylpiperidin-4-yl)acetamide
CID 99969735
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98208541
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide
CID 119261452
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 34673124
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-pyrrolidin-2-ylacetamide
CID 119669137
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 2331096
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 52590663
N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 71893269

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The IUPAC name of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea (CID 71892790) is 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The canonical SMILES for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea is Cc1c(NC(=O)NCCC2CC3CCC2C3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The InChIKey is LHOPMAWAKRGIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14-19(20(26)25(24(14)2)18-6-4-3-5-7-18)23-21(27)22-11-10-17-13-15-8-9-16(17)12-15/h3-7,15-17H,8-13H2,1-2H3,(H2,22,23,27).
What are the key properties of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea has a molecular weight of 368.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea is sourced from PubChem (CID 71892790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).