N-(1-adamantylmethyl)-4-bromo-1-methylpyrazole-5-carboxamide

C16H22BrN3O — CID 4917128

IUPACN-(1-adamantylmethyl)-4-bromo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22BrN3O/c1-20-14(13(17)8-19-20)15(21)18-9-16-5-10-2-11(6-16)4-12(3-10)7-16/h8,10-12H,2-7,9H2,1H3,(H,18,21)
InChIKeyFAVOBQJXGOZVNZ-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.13
Rot. Bonds3

About N-(1-adamantylmethyl)-4-bromo-1-methylpyrazole-5-carboxamide

N-(1-adamantylmethyl)-4-bromo-1-methylpyrazole-5-carboxamide (PubChem CID 4917128) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-bromo-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-bromo-1-methylpyrazole-5-carboxamide
PubChem CID4917128
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-(1-adamantylmethyl)-4-bromo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22BrN3O/c1-20-14(13(17)8-19-20)15(21)18-9-16-5-10-2-11(6-16)4-12(3-10)7-16/h8,10-12H,2-7,9H2,1H3,(H,18,21)
InChIKeyFAVOBQJXGOZVNZ-UHFFFAOYSA-N
XLogP3.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1-adamantylmethyl)-4-bromo-1-methylpyrazole-5-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-(1-adamantylmethyl)-4-bromo-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-4-bromo-1-methylpyrazole-5-carboxamide (CID 4917128) is N-(1-adamantylmethyl)-4-bromo-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-bromo-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-bromo-1-methylpyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-4-bromo-1-methylpyrazole-5-carboxamide?
The InChIKey is FAVOBQJXGOZVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-20-14(13(17)8-19-20)15(21)18-9-16-5-10-2-11(6-16)4-12(3-10)7-16/h8,10-12H,2-7,9H2,1H3,(H,18,21).
What are the key properties of N-(1-adamantylmethyl)-4-bromo-1-methylpyrazole-5-carboxamide?
N-(1-adamantylmethyl)-4-bromo-1-methylpyrazole-5-carboxamide has a molecular weight of 352.28 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-bromo-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 4917128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).