1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole

C27H28ClN3O2S2 — CID 59631744

IUPAC1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole
SMILESCC(C)(c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1)N1CCCC1
InChIInChI=1S/C27H28ClN3O2S2/c1-27(2,30-15-6-7-16-30)26-18-23(31(29-26)22-12-5-4-11-21(22)28)25-14-13-24(34-25)19-9-8-10-20(17-19)35(3,32)33/h4-5,8-14,17-18H,6-7,15-16H2,1-3H3
InChIKeyWWBJZGSNZCKSFZ-UHFFFAOYSA-N
MW526.13 g/mol
LogP6.66
Rot. Bonds6

About 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole

1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole (PubChem CID 59631744) has the molecular formula C27H28ClN3O2S2 and a molecular weight of 526.13 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole
PubChem CID59631744
Molecular FormulaC27H28ClN3O2S2
Molecular Weight526.13 g/mol
Exact Mass525.13
IUPAC Name1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole
SMILESCC(C)(c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1)N1CCCC1
InChIInChI=1S/C27H28ClN3O2S2/c1-27(2,30-15-6-7-16-30)26-18-23(31(29-26)22-12-5-4-11-21(22)28)25-14-13-24(34-25)19-9-8-10-20(17-19)35(3,32)33/h4-5,8-14,17-18H,6-7,15-16H2,1-3H3
InChIKeyWWBJZGSNZCKSFZ-UHFFFAOYSA-N
XLogP6.66
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.13
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole (CID 59631744) is 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole is CC(C)(c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1)N1CCCC1.
What is the InChIKey of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole?
The InChIKey is WWBJZGSNZCKSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2S2/c1-27(2,30-15-6-7-16-30)26-18-23(31(29-26)22-12-5-4-11-21(22)28)25-14-13-24(34-25)19-9-8-10-20(17-19)35(3,32)33/h4-5,8-14,17-18H,6-7,15-16H2,1-3H3.
What are the key properties of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole?
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole has a molecular weight of 526.13 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-pyrrolidin-1-ylpropan-2-yl)pyrazole is sourced from PubChem (CID 59631744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).