1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole

C27H27FN2O4S — CID 19355426

IUPAC1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole
SMILESCCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(OC)c(F)c2)c1COCc1ccccc1
InChIInChI=1S/C27H27FN2O4S/c1-4-30-24(18-34-17-19-8-6-5-7-9-19)26(21-12-15-25(33-2)23(28)16-21)27(29-30)20-10-13-22(14-11-20)35(3,31)32/h5-16H,4,17-18H2,1-3H3
InChIKeyQJSJEDXALAWMGF-UHFFFAOYSA-N
MW494.59 g/mol
LogP5.51
Rot. Bonds9

About 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole

1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole (PubChem CID 19355426) has the molecular formula C27H27FN2O4S and a molecular weight of 494.59 g/mol. Its IUPAC name is 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole.

Molecular Properties

Compound Name1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole
PubChem CID19355426
Molecular FormulaC27H27FN2O4S
Molecular Weight494.59 g/mol
Exact Mass494.17
IUPAC Name1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole
SMILESCCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(OC)c(F)c2)c1COCc1ccccc1
InChIInChI=1S/C27H27FN2O4S/c1-4-30-24(18-34-17-19-8-6-5-7-9-19)26(21-12-15-25(33-2)23(28)16-21)27(29-30)20-10-13-22(14-11-20)35(3,31)32/h5-16H,4,17-18H2,1-3H3
InChIKeyQJSJEDXALAWMGF-UHFFFAOYSA-N
XLogP5.51
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole?
The IUPAC name of 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole (CID 19355426) is 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole.
What is the SMILES notation for 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole?
The canonical SMILES for 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole is CCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(OC)c(F)c2)c1COCc1ccccc1.
What is the InChIKey of 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole?
The InChIKey is QJSJEDXALAWMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4S/c1-4-30-24(18-34-17-19-8-6-5-7-9-19)26(21-12-15-25(33-2)23(28)16-21)27(29-30)20-10-13-22(14-11-20)35(3,31)32/h5-16H,4,17-18H2,1-3H3.
What are the key properties of 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole?
1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole has a molecular weight of 494.59 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole is sourced from PubChem (CID 19355426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).