(3R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)butan-1-one

C14H18BrClN4O — CID 40793297

IUPAC(3R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1nn(C(=O)C[C@@H](C)n2nc(C)c(Br)c2C)c(C)c1Cl
InChIInChI=1S/C14H18BrClN4O/c1-7(19-10(4)13(15)8(2)17-19)6-12(21)20-11(5)14(16)9(3)18-20/h7H,6H2,1-5H3/t7-/m1/s1
InChIKeyCXZACRHFHBAGCN-SSDOTTSWSA-N
MW373.68 g/mol
LogP4.02
Rot. Bonds3

About (3R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)butan-1-one

(3R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 40793297) has the molecular formula C14H18BrClN4O and a molecular weight of 373.68 g/mol. Its IUPAC name is (3R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)butan-1-one
PubChem CID40793297
Molecular FormulaC14H18BrClN4O
Molecular Weight373.68 g/mol
Exact Mass372.04
IUPAC Name(3R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1nn(C(=O)C[C@@H](C)n2nc(C)c(Br)c2C)c(C)c1Cl
InChIInChI=1S/C14H18BrClN4O/c1-7(19-10(4)13(15)8(2)17-19)6-12(21)20-11(5)14(16)9(3)18-20/h7H,6H2,1-5H3/t7-/m1/s1
InChIKeyCXZACRHFHBAGCN-SSDOTTSWSA-N
XLogP4.02
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.68
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chloro-3,5-dimethylpyrazol-1-yl)pentan-2-one
CID 64696503
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-1-one
CID 15943592
2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 62129229
2-[1-(2-bromophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-oxopropyl]propanedinitrile
CID 132584230
(2R)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 7017609
2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 17024617
(2S)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)butanedioic acid
CID 744346
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)pentan-2-one
CID 64697316
1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanol
CID 70566742
ethyl 2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate
CID 64707722
1-[bis(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-bromo-3,5-dimethylpyrazole
CID 15039839
1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-ol
CID 70595068

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of (3R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)butan-1-one (CID 40793297) is (3R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for (3R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for (3R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)butan-1-one is Cc1nn(C(=O)C[C@@H](C)n2nc(C)c(Br)c2C)c(C)c1Cl.
What is the InChIKey of (3R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)butan-1-one?
The InChIKey is CXZACRHFHBAGCN-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H18BrClN4O/c1-7(19-10(4)13(15)8(2)17-19)6-12(21)20-11(5)14(16)9(3)18-20/h7H,6H2,1-5H3/t7-/m1/s1.
What are the key properties of (3R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)butan-1-one?
(3R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 373.68 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 40793297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).