N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide

C20H30BrN3O — CID 4776846

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)n1
InChIInChI=1S/C20H30BrN3O/c1-5-24-9-15(21)16(22-24)10-23(4)17(25)20-8-14-6-18(2,12-20)11-19(3,7-14)13-20/h9,14H,5-8,10-13H2,1-4H3
InChIKeyNKPHXIGQEKHROG-UHFFFAOYSA-N
MW408.38 g/mol
LogP4.62
Rot. Bonds4

About N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide (PubChem CID 4776846) has the molecular formula C20H30BrN3O and a molecular weight of 408.38 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide
PubChem CID4776846
Molecular FormulaC20H30BrN3O
Molecular Weight408.38 g/mol
Exact Mass407.16
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)n1
InChIInChI=1S/C20H30BrN3O/c1-5-24-9-15(21)16(22-24)10-23(4)17(25)20-8-14-6-18(2,12-20)11-19(3,7-14)13-20/h9,14H,5-8,10-13H2,1-4H3
InChIKeyNKPHXIGQEKHROG-UHFFFAOYSA-N
XLogP4.62
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide (CID 4776846) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide is CCn1cc(Br)c(CN(C)C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide?
The InChIKey is NKPHXIGQEKHROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN3O/c1-5-24-9-15(21)16(22-24)10-23(4)17(25)20-8-14-6-18(2,12-20)11-19(3,7-14)13-20/h9,14H,5-8,10-13H2,1-4H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide has a molecular weight of 408.38 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide is sourced from PubChem (CID 4776846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).