1-(1-adamantyl)-3-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]urea

C25H33N5O — CID 90556216

IUPAC1-(1-adamantyl)-3-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]urea
SMILESO=C(NCc1cc(-c2ccccn2)n(C2CCCC2)n1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33N5O/c31-24(28-25-13-17-9-18(14-25)11-19(10-17)15-25)27-16-20-12-23(22-7-3-4-8-26-22)30(29-20)21-5-1-2-6-21/h3-4,7-8,12,17-19,21H,1-2,5-6,9-11,13-16H2,(H2,27,28,31)
InChIKeyRCHXNLCGLYQSSO-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.83
Rot. Bonds5

About 1-(1-adamantyl)-3-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]urea

1-(1-adamantyl)-3-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]urea (PubChem CID 90556216) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]urea
PubChem CID90556216
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name1-(1-adamantyl)-3-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]urea
SMILESO=C(NCc1cc(-c2ccccn2)n(C2CCCC2)n1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33N5O/c31-24(28-25-13-17-9-18(14-25)11-19(10-17)15-25)27-16-20-12-23(22-7-3-4-8-26-22)30(29-20)21-5-1-2-6-21/h3-4,7-8,12,17-19,21H,1-2,5-6,9-11,13-16H2,(H2,27,28,31)
InChIKeyRCHXNLCGLYQSSO-UHFFFAOYSA-N
XLogP4.83
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]urea (CID 90556216) is 1-(1-adamantyl)-3-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]urea is O=C(NCc1cc(-c2ccccn2)n(C2CCCC2)n1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]urea?
The InChIKey is RCHXNLCGLYQSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c31-24(28-25-13-17-9-18(14-25)11-19(10-17)15-25)27-16-20-12-23(22-7-3-4-8-26-22)30(29-20)21-5-1-2-6-21/h3-4,7-8,12,17-19,21H,1-2,5-6,9-11,13-16H2,(H2,27,28,31).
What are the key properties of 1-(1-adamantyl)-3-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]urea?
1-(1-adamantyl)-3-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]urea has a molecular weight of 419.57 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]urea is sourced from PubChem (CID 90556216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).