N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromo-1-methylpyrazole-3-carboxamide

C18H21BrN4OS — CID 17020429

IUPACN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromo-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)n1
InChIInChI=1S/C18H21BrN4OS/c1-23-8-13(19)15(22-23)16(24)21-17-20-14(9-25-17)18-5-10-2-11(6-18)4-12(3-10)7-18/h8-12H,2-7H2,1H3,(H,20,21,24)
InChIKeyJNVWFUURBSKZKK-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.36
Rot. Bonds3

About N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromo-1-methylpyrazole-3-carboxamide

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromo-1-methylpyrazole-3-carboxamide (PubChem CID 17020429) has the molecular formula C18H21BrN4OS and a molecular weight of 421.36 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromo-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromo-1-methylpyrazole-3-carboxamide
PubChem CID17020429
Molecular FormulaC18H21BrN4OS
Molecular Weight421.36 g/mol
Exact Mass420.06
IUPAC NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromo-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)n1
InChIInChI=1S/C18H21BrN4OS/c1-23-8-13(19)15(22-23)16(24)21-17-20-14(9-25-17)18-5-10-2-11(6-18)4-12(3-10)7-18/h8-12H,2-7H2,1H3,(H,20,21,24)
InChIKeyJNVWFUURBSKZKK-UHFFFAOYSA-N
XLogP4.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-methylpyrazole-3-carboxamide
CID 19575135
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 4768148
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(dimethylamino)acetamide
CID 42597776
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 17404336
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 2971008
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 4862898
N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-undecyloxamide
CID 3122887
4-amino-N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-methylpyrazole-3-carboxamide
CID 65353990
N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-hexylpropanediamide
CID 3607909
4-bromo-N-(3,5-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 903278
4-bromo-1-methylpyrazole-3-carbohydrazide
CID 605116
N-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 7174115

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromo-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromo-1-methylpyrazole-3-carboxamide (CID 17020429) is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromo-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromo-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromo-1-methylpyrazole-3-carboxamide is Cn1cc(Br)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)n1.
What is the InChIKey of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromo-1-methylpyrazole-3-carboxamide?
The InChIKey is JNVWFUURBSKZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4OS/c1-23-8-13(19)15(22-23)16(24)21-17-20-14(9-25-17)18-5-10-2-11(6-18)4-12(3-10)7-18/h8-12H,2-7H2,1H3,(H,20,21,24).
What are the key properties of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromo-1-methylpyrazole-3-carboxamide?
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromo-1-methylpyrazole-3-carboxamide has a molecular weight of 421.36 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromo-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 17020429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).