N-(1-adamantylmethyl)-4-bromo-1H-pyrazole-5-carboxamide

C15H20BrN3O — CID 19511346

IUPACN-(1-adamantylmethyl)-4-bromo-1H-pyrazole-5-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1[nH]ncc1Br
InChIInChI=1S/C15H20BrN3O/c16-12-7-18-19-13(12)14(20)17-8-15-4-9-1-10(5-15)3-11(2-9)6-15/h7,9-11H,1-6,8H2,(H,17,20)(H,18,19)
InChIKeyLFKNMGGTXUWKLR-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.12
Rot. Bonds3

About N-(1-adamantylmethyl)-4-bromo-1H-pyrazole-5-carboxamide

N-(1-adamantylmethyl)-4-bromo-1H-pyrazole-5-carboxamide (PubChem CID 19511346) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-bromo-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-bromo-1H-pyrazole-5-carboxamide
PubChem CID19511346
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC NameN-(1-adamantylmethyl)-4-bromo-1H-pyrazole-5-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1[nH]ncc1Br
InChIInChI=1S/C15H20BrN3O/c16-12-7-18-19-13(12)14(20)17-8-15-4-9-1-10(5-15)3-11(2-9)6-15/h7,9-11H,1-6,8H2,(H,17,20)(H,18,19)
InChIKeyLFKNMGGTXUWKLR-UHFFFAOYSA-N
XLogP3.12
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-bromo-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-4-bromo-1H-pyrazole-5-carboxamide (CID 19511346) is N-(1-adamantylmethyl)-4-bromo-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-bromo-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-bromo-1H-pyrazole-5-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1[nH]ncc1Br.
What is the InChIKey of N-(1-adamantylmethyl)-4-bromo-1H-pyrazole-5-carboxamide?
The InChIKey is LFKNMGGTXUWKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c16-12-7-18-19-13(12)14(20)17-8-15-4-9-1-10(5-15)3-11(2-9)6-15/h7,9-11H,1-6,8H2,(H,17,20)(H,18,19).
What are the key properties of N-(1-adamantylmethyl)-4-bromo-1H-pyrazole-5-carboxamide?
N-(1-adamantylmethyl)-4-bromo-1H-pyrazole-5-carboxamide has a molecular weight of 338.25 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-bromo-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19511346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).