N-(1-adamantyl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide

C21H26BrN3O2 — CID 19454721

IUPACN-(1-adamantyl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)o2)c(C)c1Br
InChIInChI=1S/C21H26BrN3O2/c1-12-19(22)13(2)25(24-12)11-17-3-4-18(27-17)20(26)23-21-8-14-5-15(9-21)7-16(6-14)10-21/h3-4,14-16H,5-11H2,1-2H3,(H,23,26)
InChIKeyWXMPABLWKVPSNK-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.60
Rot. Bonds4

About N-(1-adamantyl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide

N-(1-adamantyl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 19454721) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is N-(1-adamantyl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID19454721
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC NameN-(1-adamantyl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)o2)c(C)c1Br
InChIInChI=1S/C21H26BrN3O2/c1-12-19(22)13(2)25(24-12)11-17-3-4-18(27-17)20(26)23-21-8-14-5-15(9-21)7-16(6-14)10-21/h3-4,14-16H,5-11H2,1-2H3,(H,23,26)
InChIKeyWXMPABLWKVPSNK-UHFFFAOYSA-N
XLogP4.60
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 736773
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 19454922
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)furan-2-carboxamide
CID 19456583
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide
CID 95753490
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]furan-2-carboxamide
CID 95749537
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)furan-2-carboxamide
CID 19454915
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]furan-2-carboxamide
CID 19454899
[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 4107349
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 1224509
N-[1-(1-adamantyl)propyl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 19448416
N-(1-adamantylmethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 17020933
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide
CID 19454971

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-(1-adamantyl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide (CID 19454721) is N-(1-adamantyl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(1-adamantyl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)o2)c(C)c1Br.
What is the InChIKey of N-(1-adamantyl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is WXMPABLWKVPSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c1-12-19(22)13(2)25(24-12)11-17-3-4-18(27-17)20(26)23-21-8-14-5-15(9-21)7-16(6-14)10-21/h3-4,14-16H,5-11H2,1-2H3,(H,23,26).
What are the key properties of N-(1-adamantyl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide?
N-(1-adamantyl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 432.36 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 19454721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).