4-(2-bromophenyl)sulfanyl-5-methoxy-3-methyl-1-phenylpyrazole

C17H15BrN2OS — CID 2322589

IUPAC4-(2-bromophenyl)sulfanyl-5-methoxy-3-methyl-1-phenylpyrazole
SMILESCOc1c(Sc2ccccc2Br)c(C)nn1-c1ccccc1
InChIInChI=1S/C17H15BrN2OS/c1-12-16(22-15-11-7-6-10-14(15)18)17(21-2)20(19-12)13-8-4-3-5-9-13/h3-11H,1-2H3
InChIKeyGUSPIVKODSSOEB-UHFFFAOYSA-N
MW375.29 g/mol
LogP5.10
Rot. Bonds4

About 4-(2-bromophenyl)sulfanyl-5-methoxy-3-methyl-1-phenylpyrazole

4-(2-bromophenyl)sulfanyl-5-methoxy-3-methyl-1-phenylpyrazole (PubChem CID 2322589) has the molecular formula C17H15BrN2OS and a molecular weight of 375.29 g/mol. Its IUPAC name is 4-(2-bromophenyl)sulfanyl-5-methoxy-3-methyl-1-phenylpyrazole.

Molecular Properties

Compound Name4-(2-bromophenyl)sulfanyl-5-methoxy-3-methyl-1-phenylpyrazole
PubChem CID2322589
Molecular FormulaC17H15BrN2OS
Molecular Weight375.29 g/mol
Exact Mass374.01
IUPAC Name4-(2-bromophenyl)sulfanyl-5-methoxy-3-methyl-1-phenylpyrazole
SMILESCOc1c(Sc2ccccc2Br)c(C)nn1-c1ccccc1
InChIInChI=1S/C17H15BrN2OS/c1-12-16(22-15-11-7-6-10-14(15)18)17(21-2)20(19-12)13-8-4-3-5-9-13/h3-11H,1-2H3
InChIKeyGUSPIVKODSSOEB-UHFFFAOYSA-N
XLogP5.10
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.29
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-methoxy-3-methyl-1-phenylpyrazol-4-yl)ethanol
CID 117123475
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate
CID 2153705
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 2153758
(NZ)-N-[1-(5-methoxy-3-methyl-1-phenylpyrazol-4-yl)ethylidene]hydroxylamine
CID 11075713
4-(4-fluorophenyl)-5-methoxy-3-methyl-1-phenylpyrazole
CID 127028497
3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole
CID 746388
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 2153715
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 2153747
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate
CID 4231569
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate
CID 3654203
1,4-bis[(2-bromophenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene
CID 53349981
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate
CID 3359829

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)sulfanyl-5-methoxy-3-methyl-1-phenylpyrazole?
The IUPAC name of 4-(2-bromophenyl)sulfanyl-5-methoxy-3-methyl-1-phenylpyrazole (CID 2322589) is 4-(2-bromophenyl)sulfanyl-5-methoxy-3-methyl-1-phenylpyrazole.
What is the SMILES notation for 4-(2-bromophenyl)sulfanyl-5-methoxy-3-methyl-1-phenylpyrazole?
The canonical SMILES for 4-(2-bromophenyl)sulfanyl-5-methoxy-3-methyl-1-phenylpyrazole is COc1c(Sc2ccccc2Br)c(C)nn1-c1ccccc1.
What is the InChIKey of 4-(2-bromophenyl)sulfanyl-5-methoxy-3-methyl-1-phenylpyrazole?
The InChIKey is GUSPIVKODSSOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2OS/c1-12-16(22-15-11-7-6-10-14(15)18)17(21-2)20(19-12)13-8-4-3-5-9-13/h3-11H,1-2H3.
What are the key properties of 4-(2-bromophenyl)sulfanyl-5-methoxy-3-methyl-1-phenylpyrazole?
4-(2-bromophenyl)sulfanyl-5-methoxy-3-methyl-1-phenylpyrazole has a molecular weight of 375.29 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)sulfanyl-5-methoxy-3-methyl-1-phenylpyrazole is sourced from PubChem (CID 2322589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).