N-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide

C16H22BrN3O — CID 19267269

IUPACN-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C16H22BrN3O/c1-2-20-9-13(17)14(19-20)15(21)18-16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,2-8H2,1H3,(H,18,21)
InChIKeyLUQTUXSSPKHPNX-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.36
Rot. Bonds3

About N-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide

N-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide (PubChem CID 19267269) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide
PubChem CID19267269
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C16H22BrN3O/c1-2-20-9-13(17)14(19-20)15(21)18-16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,2-8H2,1H3,(H,18,21)
InChIKeyLUQTUXSSPKHPNX-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-adamantyl)-4-amino-1-ethylpyrazole-3-carboxamide
CID 65359224
4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide
CID 45147682
N-(1-adamantyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide
CID 19293596
4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390227
4-bromo-1-ethyl-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 973635
3-(1-adamantyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylurea
CID 19456257
4-bromo-1-ethyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 35324833
4-[[2-(1-adamantyl)acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402498
4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide
CID 35535212
4-bromo-N-(2,5-dichlorophenyl)-1-ethylpyrazole-3-carboxamide
CID 1210310
4-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19284270
N-(1-adamantyl)-1-ethyl-3-methylpyrazole-4-sulfonamide
CID 19681563

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide (CID 19267269) is N-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide?
The InChIKey is LUQTUXSSPKHPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-2-20-9-13(17)14(19-20)15(21)18-16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,2-8H2,1H3,(H,18,21).
What are the key properties of N-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide?
N-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide has a molecular weight of 352.28 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 19267269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).