1-(1-adamantyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea

C17H26N4O — CID 2931972

IUPAC1-(1-adamantyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(C)cc1CNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26N4O/c1-11-15(10-21(2)20-11)9-18-16(22)19-17-6-12-3-13(7-17)5-14(4-12)8-17/h10,12-14H,3-9H2,1-2H3,(H2,18,19,22)
InChIKeyMAVMBZVYYJEPDD-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.50
Rot. Bonds3

About 1-(1-adamantyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea

1-(1-adamantyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea (PubChem CID 2931972) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea
PubChem CID2931972
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name1-(1-adamantyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(C)cc1CNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26N4O/c1-11-15(10-21(2)20-11)9-18-16(22)19-17-6-12-3-13(7-17)5-14(4-12)8-17/h10,12-14H,3-9H2,1-2H3,(H2,18,19,22)
InChIKeyMAVMBZVYYJEPDD-UHFFFAOYSA-N
XLogP2.50
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea (CID 2931972) is 1-(1-adamantyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea is Cc1nn(C)cc1CNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea?
The InChIKey is MAVMBZVYYJEPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-11-15(10-21(2)20-11)9-18-16(22)19-17-6-12-3-13(7-17)5-14(4-12)8-17/h10,12-14H,3-9H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(1-adamantyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea?
1-(1-adamantyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea has a molecular weight of 302.42 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 2931972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).