1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea

C17H29N5O2 — CID 111482946

IUPAC1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
SMILESCN1C2CCCC1CC(NC(=O)NCC(C)(O)c1cnn(C)c1)C2
InChIInChI=1S/C17H29N5O2/c1-17(24,12-9-19-21(2)10-12)11-18-16(23)20-13-7-14-5-4-6-15(8-13)22(14)3/h9-10,13-15,24H,4-8,11H2,1-3H3,(H2,18,20,23)
InChIKeyGZWKLYUOYLWGTC-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.94
Rot. Bonds4

About 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea

1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea (PubChem CID 111482946) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea.

Molecular Properties

Compound Name1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
PubChem CID111482946
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
SMILESCN1C2CCCC1CC(NC(=O)NCC(C)(O)c1cnn(C)c1)C2
InChIInChI=1S/C17H29N5O2/c1-17(24,12-9-19-21(2)10-12)11-18-16(23)20-13-7-14-5-4-6-15(8-13)22(14)3/h9-10,13-15,24H,4-8,11H2,1-3H3,(H2,18,20,23)
InChIKeyGZWKLYUOYLWGTC-UHFFFAOYSA-N
XLogP0.94
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
The IUPAC name of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea (CID 111482946) is 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea.
What is the SMILES notation for 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
The canonical SMILES for 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea is CN1C2CCCC1CC(NC(=O)NCC(C)(O)c1cnn(C)c1)C2.
What is the InChIKey of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
The InChIKey is GZWKLYUOYLWGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-17(24,12-9-19-21(2)10-12)11-18-16(23)20-13-7-14-5-4-6-15(8-13)22(14)3/h9-10,13-15,24H,4-8,11H2,1-3H3,(H2,18,20,23).
What are the key properties of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea has a molecular weight of 335.45 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea is sourced from PubChem (CID 111482946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).