1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea

C17H28N4O2 — CID 111458062

IUPAC1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
SMILESCn1cc(C(C)(O)CNC(=O)NCCC2CC3CCC2C3)cn1
InChIInChI=1S/C17H28N4O2/c1-17(23,15-9-20-21(2)10-15)11-19-16(22)18-6-5-14-8-12-3-4-13(14)7-12/h9-10,12-14,23H,3-8,11H2,1-2H3,(H2,18,19,22)
InChIKeySGCDCNAJKRVUDD-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.75
Rot. Bonds6

About 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea

1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea (PubChem CID 111458062) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
PubChem CID111458062
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
SMILESCn1cc(C(C)(O)CNC(=O)NCCC2CC3CCC2C3)cn1
InChIInChI=1S/C17H28N4O2/c1-17(23,15-9-20-21(2)10-15)11-19-16(22)18-6-5-14-8-12-3-4-13(14)7-12/h9-10,12-14,23H,3-8,11H2,1-2H3,(H2,18,19,22)
InChIKeySGCDCNAJKRVUDD-UHFFFAOYSA-N
XLogP1.75
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The IUPAC name of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea (CID 111458062) is 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea is Cn1cc(C(C)(O)CNC(=O)NCCC2CC3CCC2C3)cn1.
What is the InChIKey of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The InChIKey is SGCDCNAJKRVUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-17(23,15-9-20-21(2)10-15)11-19-16(22)18-6-5-14-8-12-3-4-13(14)7-12/h9-10,12-14,23H,3-8,11H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea has a molecular weight of 320.44 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 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-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 111458062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).