2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(4-chlorophenyl)-1,3-thiazole

C15H13BrClN3S — CID 2820318

IUPAC2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(4-chlorophenyl)-1,3-thiazole
SMILESCc1nn(Cc2nc(-c3ccc(Cl)cc3)cs2)c(C)c1Br
InChIInChI=1S/C15H13BrClN3S/c1-9-15(16)10(2)20(19-9)7-14-18-13(8-21-14)11-3-5-12(17)6-4-11/h3-6,8H,7H2,1-2H3
InChIKeyIXAKFIUSYPVVMB-UHFFFAOYSA-N
MW382.71 g/mol
LogP5.09
Rot. Bonds3

About 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(4-chlorophenyl)-1,3-thiazole

2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(4-chlorophenyl)-1,3-thiazole (PubChem CID 2820318) has the molecular formula C15H13BrClN3S and a molecular weight of 382.71 g/mol. Its IUPAC name is 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(4-chlorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(4-chlorophenyl)-1,3-thiazole
PubChem CID2820318
Molecular FormulaC15H13BrClN3S
Molecular Weight382.71 g/mol
Exact Mass380.97
IUPAC Name2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(4-chlorophenyl)-1,3-thiazole
SMILESCc1nn(Cc2nc(-c3ccc(Cl)cc3)cs2)c(C)c1Br
InChIInChI=1S/C15H13BrClN3S/c1-9-15(16)10(2)20(19-9)7-14-18-13(8-21-14)11-3-5-12(17)6-4-11/h3-6,8H,7H2,1-2H3
InChIKeyIXAKFIUSYPVVMB-UHFFFAOYSA-N
XLogP5.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.71
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(4-chlorophenyl)-1,3-thiazole?
The IUPAC name of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(4-chlorophenyl)-1,3-thiazole (CID 2820318) is 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(4-chlorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(4-chlorophenyl)-1,3-thiazole?
The canonical SMILES for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(4-chlorophenyl)-1,3-thiazole is Cc1nn(Cc2nc(-c3ccc(Cl)cc3)cs2)c(C)c1Br.
What is the InChIKey of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(4-chlorophenyl)-1,3-thiazole?
The InChIKey is IXAKFIUSYPVVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3S/c1-9-15(16)10(2)20(19-9)7-14-18-13(8-21-14)11-3-5-12(17)6-4-11/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(4-chlorophenyl)-1,3-thiazole?
2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(4-chlorophenyl)-1,3-thiazole has a molecular weight of 382.71 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(4-chlorophenyl)-1,3-thiazole is sourced from PubChem (CID 2820318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).