1-(1-adamantyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea

C17H25N5O3 — CID 19283631

IUPAC1-(1-adamantyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25N5O3/c1-11-4-15(22(24)25)20-21(11)3-2-18-16(23)19-17-8-12-5-13(9-17)7-14(6-12)10-17/h4,12-14H,2-3,5-10H2,1H3,(H2,18,19,23)
InChIKeyILFQYVHEEDECLQ-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.37
Rot. Bonds5

About 1-(1-adamantyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea

1-(1-adamantyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea (PubChem CID 19283631) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea
PubChem CID19283631
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name1-(1-adamantyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25N5O3/c1-11-4-15(22(24)25)20-21(11)3-2-18-16(23)19-17-8-12-5-13(9-17)7-14(6-12)10-17/h4,12-14H,2-3,5-10H2,1H3,(H2,18,19,23)
InChIKeyILFQYVHEEDECLQ-UHFFFAOYSA-N
XLogP2.37
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea (CID 19283631) is 1-(1-adamantyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea is Cc1cc([N+](=O)[O-])nn1CCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea?
The InChIKey is ILFQYVHEEDECLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-11-4-15(22(24)25)20-21(11)3-2-18-16(23)19-17-8-12-5-13(9-17)7-14(6-12)10-17/h4,12-14H,2-3,5-10H2,1H3,(H2,18,19,23).
What are the key properties of 1-(1-adamantyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea?
1-(1-adamantyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea has a molecular weight of 347.42 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]urea is sourced from PubChem (CID 19283631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).