[4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone

C20H25BrN4O — CID 4769120

IUPAC[4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone
SMILESCc1nn(C(=O)c2c(Br)cnn2C)c(C)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25BrN4O/c1-11-17(20-7-13-4-14(8-20)6-15(5-13)9-20)12(2)25(23-11)19(26)18-16(21)10-22-24(18)3/h10,13-15H,4-9H2,1-3H3
InChIKeyMTWSSISHFVBRLB-UHFFFAOYSA-N
MW417.35 g/mol
LogP4.15
Rot. Bonds2

About [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone

[4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone (PubChem CID 4769120) has the molecular formula C20H25BrN4O and a molecular weight of 417.35 g/mol. Its IUPAC name is [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone
PubChem CID4769120
Molecular FormulaC20H25BrN4O
Molecular Weight417.35 g/mol
Exact Mass416.12
IUPAC Name[4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone
SMILESCc1nn(C(=O)c2c(Br)cnn2C)c(C)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25BrN4O/c1-11-17(20-7-13-4-14(8-20)6-15(5-13)9-20)12(2)25(23-11)19(26)18-16(21)10-22-24(18)3/h10,13-15H,4-9H2,1-3H3
InChIKeyMTWSSISHFVBRLB-UHFFFAOYSA-N
XLogP4.15
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
CID 4769720
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CID 35762905
(1-aminocyclopentyl)-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 114668649
(4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone
CID 115814808
(4-bromo-1-methylpyrazol-5-yl)-(8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 167878579
4-bromo-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-methylpyrazole-5-carboxamide
CID 166241692
2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol
CID 115839202
(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
CID 114641811
(4-bromo-1-methylpyrazol-5-yl)-(3-iodothiophen-2-yl)methanone
CID 130576559
(4-bromo-1-methylpyrazol-5-yl)-pyridazin-4-ylmethanone
CID 105135299
(4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone
CID 114642817
N-(1-adamantyl)-4-amino-1-methylpyrazole-5-carboxamide
CID 65355510

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone?
The IUPAC name of [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone (CID 4769120) is [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone is Cc1nn(C(=O)c2c(Br)cnn2C)c(C)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone?
The InChIKey is MTWSSISHFVBRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O/c1-11-17(20-7-13-4-14(8-20)6-15(5-13)9-20)12(2)25(23-11)19(26)18-16(21)10-22-24(18)3/h10,13-15H,4-9H2,1-3H3.
What are the key properties of [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone?
[4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone has a molecular weight of 417.35 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 4769120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).