N-[1-(1-adamantyl)propyl]-3-(4-bromo-3-nitropyrazol-1-yl)propanamide

C19H27BrN4O3 — CID 19567786

IUPACN-[1-(1-adamantyl)propyl]-3-(4-bromo-3-nitropyrazol-1-yl)propanamide
SMILESCCC(NC(=O)CCn1cc(Br)c([N+](=O)[O-])n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27BrN4O3/c1-2-16(19-8-12-5-13(9-19)7-14(6-12)10-19)21-17(25)3-4-23-11-15(20)18(22-23)24(26)27/h11-14,16H,2-10H2,1H3,(H,21,25)
InChIKeyQIVNYYKPRPPGLJ-UHFFFAOYSA-N
MW439.35 g/mol
LogP4.06
Rot. Bonds7

About N-[1-(1-adamantyl)propyl]-3-(4-bromo-3-nitropyrazol-1-yl)propanamide

N-[1-(1-adamantyl)propyl]-3-(4-bromo-3-nitropyrazol-1-yl)propanamide (PubChem CID 19567786) has the molecular formula C19H27BrN4O3 and a molecular weight of 439.35 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-3-(4-bromo-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-3-(4-bromo-3-nitropyrazol-1-yl)propanamide
PubChem CID19567786
Molecular FormulaC19H27BrN4O3
Molecular Weight439.35 g/mol
Exact Mass438.13
IUPAC NameN-[1-(1-adamantyl)propyl]-3-(4-bromo-3-nitropyrazol-1-yl)propanamide
SMILESCCC(NC(=O)CCn1cc(Br)c([N+](=O)[O-])n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27BrN4O3/c1-2-16(19-8-12-5-13(9-19)7-14(6-12)10-19)21-17(25)3-4-23-11-15(20)18(22-23)24(26)27/h11-14,16H,2-10H2,1H3,(H,21,25)
InChIKeyQIVNYYKPRPPGLJ-UHFFFAOYSA-N
XLogP4.06
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
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 N-[1-(1-adamantyl)propyl]-3-(4-bromo-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-3-(4-bromo-3-nitropyrazol-1-yl)propanamide (CID 19567786) is N-[1-(1-adamantyl)propyl]-3-(4-bromo-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-3-(4-bromo-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-3-(4-bromo-3-nitropyrazol-1-yl)propanamide is CCC(NC(=O)CCn1cc(Br)c([N+](=O)[O-])n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-3-(4-bromo-3-nitropyrazol-1-yl)propanamide?
The InChIKey is QIVNYYKPRPPGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN4O3/c1-2-16(19-8-12-5-13(9-19)7-14(6-12)10-19)21-17(25)3-4-23-11-15(20)18(22-23)24(26)27/h11-14,16H,2-10H2,1H3,(H,21,25).
What are the key properties of N-[1-(1-adamantyl)propyl]-3-(4-bromo-3-nitropyrazol-1-yl)propanamide?
N-[1-(1-adamantyl)propyl]-3-(4-bromo-3-nitropyrazol-1-yl)propanamide has a molecular weight of 439.35 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-3-(4-bromo-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19567786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).