N-(1-adamantyl)-4-bromo-N,1-dimethylpyrazole-5-carboxamide

C16H22BrN3O — CID 3631375

IUPACN-(1-adamantyl)-4-bromo-N,1-dimethylpyrazole-5-carboxamide
SMILESCN(C(=O)c1c(Br)cnn1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22BrN3O/c1-19(15(21)14-13(17)9-18-20(14)2)16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,3-8H2,1-2H3
InChIKeyZHQFLIUTXRRMIU-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.22
Rot. Bonds2

About N-(1-adamantyl)-4-bromo-N,1-dimethylpyrazole-5-carboxamide

N-(1-adamantyl)-4-bromo-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 3631375) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-(1-adamantyl)-4-bromo-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-bromo-N,1-dimethylpyrazole-5-carboxamide
PubChem CID3631375
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-(1-adamantyl)-4-bromo-N,1-dimethylpyrazole-5-carboxamide
SMILESCN(C(=O)c1c(Br)cnn1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22BrN3O/c1-19(15(21)14-13(17)9-18-20(14)2)16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,3-8H2,1-2H3
InChIKeyZHQFLIUTXRRMIU-UHFFFAOYSA-N
XLogP3.22
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-bromo-N,1-dimethylpyrazole-5-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-bromo-N,1-dimethylpyrazole-5-carboxamide (CID 3631375) is N-(1-adamantyl)-4-bromo-N,1-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-bromo-N,1-dimethylpyrazole-5-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-bromo-N,1-dimethylpyrazole-5-carboxamide is CN(C(=O)c1c(Br)cnn1C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-4-bromo-N,1-dimethylpyrazole-5-carboxamide?
The InChIKey is ZHQFLIUTXRRMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-19(15(21)14-13(17)9-18-20(14)2)16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,3-8H2,1-2H3.
What are the key properties of N-(1-adamantyl)-4-bromo-N,1-dimethylpyrazole-5-carboxamide?
N-(1-adamantyl)-4-bromo-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 352.28 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-bromo-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 3631375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).