2-[[4-[[5-methylsulfanyl-4-(5-methylthiophen-2-yl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

C25H30N2O3S2 — CID 46235371

IUPAC2-[[4-[[5-methylsulfanyl-4-(5-methylthiophen-2-yl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCSc1c(-c2ccc(C)s2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C25H30N2O3S2/c1-17-8-13-21(32-17)23-24(20-6-4-3-5-7-20)26-27(25(23)31-2)14-18-9-11-19(12-10-18)15-30-16-22(28)29/h3-8,13,18-19H,9-12,14-16H2,1-2H3,(H,28,29)
InChIKeyZMROZIDRJCRQLR-UHFFFAOYSA-N
MW470.66 g/mol
LogP6.22
Rot. Bonds9

About 2-[[4-[[5-methylsulfanyl-4-(5-methylthiophen-2-yl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

2-[[4-[[5-methylsulfanyl-4-(5-methylthiophen-2-yl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46235371) has the molecular formula C25H30N2O3S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 2-[[4-[[5-methylsulfanyl-4-(5-methylthiophen-2-yl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[5-methylsulfanyl-4-(5-methylthiophen-2-yl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46235371
Molecular FormulaC25H30N2O3S2
Molecular Weight470.66 g/mol
Exact Mass470.17
IUPAC Name2-[[4-[[5-methylsulfanyl-4-(5-methylthiophen-2-yl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCSc1c(-c2ccc(C)s2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C25H30N2O3S2/c1-17-8-13-21(32-17)23-24(20-6-4-3-5-7-20)26-27(25(23)31-2)14-18-9-11-19(12-10-18)15-30-16-22(28)29/h3-8,13,18-19H,9-12,14-16H2,1-2H3,(H,28,29)
InChIKeyZMROZIDRJCRQLR-UHFFFAOYSA-N
XLogP6.22
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-methylsulfanyl-4-(5-methylthiophen-2-yl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[5-methylsulfanyl-4-(5-methylthiophen-2-yl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46235371) is 2-[[4-[[5-methylsulfanyl-4-(5-methylthiophen-2-yl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[5-methylsulfanyl-4-(5-methylthiophen-2-yl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[5-methylsulfanyl-4-(5-methylthiophen-2-yl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is CSc1c(-c2ccc(C)s2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1.
What is the InChIKey of 2-[[4-[[5-methylsulfanyl-4-(5-methylthiophen-2-yl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is ZMROZIDRJCRQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S2/c1-17-8-13-21(32-17)23-24(20-6-4-3-5-7-20)26-27(25(23)31-2)14-18-9-11-19(12-10-18)15-30-16-22(28)29/h3-8,13,18-19H,9-12,14-16H2,1-2H3,(H,28,29).
What are the key properties of 2-[[4-[[5-methylsulfanyl-4-(5-methylthiophen-2-yl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[5-methylsulfanyl-4-(5-methylthiophen-2-yl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 470.66 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-methylsulfanyl-4-(5-methylthiophen-2-yl)-3-phenylpyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46235371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).