N-[3-(4-bromopyrazol-1-yl)propyl]adamantane-1-carboxamide

C17H24BrN3O — CID 4769169

IUPACN-[3-(4-bromopyrazol-1-yl)propyl]adamantane-1-carboxamide
SMILESO=C(NCCCn1cc(Br)cn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24BrN3O/c18-15-10-20-21(11-15)3-1-2-19-16(22)17-7-12-4-13(8-17)6-14(5-12)9-17/h10-14H,1-9H2,(H,19,22)
InChIKeyXTJNHPZHCHRAJZ-UHFFFAOYSA-N
MW366.30 g/mol
LogP3.37
Rot. Bonds5

About N-[3-(4-bromopyrazol-1-yl)propyl]adamantane-1-carboxamide

N-[3-(4-bromopyrazol-1-yl)propyl]adamantane-1-carboxamide (PubChem CID 4769169) has the molecular formula C17H24BrN3O and a molecular weight of 366.30 g/mol. Its IUPAC name is N-[3-(4-bromopyrazol-1-yl)propyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromopyrazol-1-yl)propyl]adamantane-1-carboxamide
PubChem CID4769169
Molecular FormulaC17H24BrN3O
Molecular Weight366.30 g/mol
Exact Mass365.11
IUPAC NameN-[3-(4-bromopyrazol-1-yl)propyl]adamantane-1-carboxamide
SMILESO=C(NCCCn1cc(Br)cn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24BrN3O/c18-15-10-20-21(11-15)3-1-2-19-16(22)17-7-12-4-13(8-17)6-14(5-12)9-17/h10-14H,1-9H2,(H,19,22)
InChIKeyXTJNHPZHCHRAJZ-UHFFFAOYSA-N
XLogP3.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(4-bromopyrazol-1-yl)propyl]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]adamantane-1-carboxamide (CID 4769169) is N-[3-(4-bromopyrazol-1-yl)propyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-(4-bromopyrazol-1-yl)propyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-(4-bromopyrazol-1-yl)propyl]adamantane-1-carboxamide is O=C(NCCCn1cc(Br)cn1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-(4-bromopyrazol-1-yl)propyl]adamantane-1-carboxamide?
The InChIKey is XTJNHPZHCHRAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O/c18-15-10-20-21(11-15)3-1-2-19-16(22)17-7-12-4-13(8-17)6-14(5-12)9-17/h10-14H,1-9H2,(H,19,22).
What are the key properties of N-[3-(4-bromopyrazol-1-yl)propyl]adamantane-1-carboxamide?
N-[3-(4-bromopyrazol-1-yl)propyl]adamantane-1-carboxamide has a molecular weight of 366.30 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromopyrazol-1-yl)propyl]adamantane-1-carboxamide is sourced from PubChem (CID 4769169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).