2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol

C24H21ClF3N3O3S2 — CID 59632009

IUPAC2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)sc1-c1c(Cl)c(C(C)(C)O)nn1-c1cccnc1C(F)(F)F
InChIInChI=1S/C24H21ClF3N3O3S2/c1-13-11-17(14-7-5-8-15(12-14)36(4,33)34)35-20(13)19-18(25)22(23(2,3)32)30-31(19)16-9-6-10-29-21(16)24(26,27)28/h5-12,32H,1-4H3
InChIKeyUZHVAFBNDSMCND-UHFFFAOYSA-N
MW556.03 g/mol
LogP6.27
Rot. Bonds5

About 2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol

2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol (PubChem CID 59632009) has the molecular formula C24H21ClF3N3O3S2 and a molecular weight of 556.03 g/mol. Its IUPAC name is 2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
PubChem CID59632009
Molecular FormulaC24H21ClF3N3O3S2
Molecular Weight556.03 g/mol
Exact Mass555.07
IUPAC Name2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)sc1-c1c(Cl)c(C(C)(C)O)nn1-c1cccnc1C(F)(F)F
InChIInChI=1S/C24H21ClF3N3O3S2/c1-13-11-17(14-7-5-8-15(12-14)36(4,33)34)35-20(13)19-18(25)22(23(2,3)32)30-31(19)16-9-6-10-29-21(16)24(26,27)28/h5-12,32H,1-4H3
InChIKeyUZHVAFBNDSMCND-UHFFFAOYSA-N
XLogP6.27
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.03
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol (CID 59632009) is 2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol is Cc1cc(-c2cccc(S(C)(=O)=O)c2)sc1-c1c(Cl)c(C(C)(C)O)nn1-c1cccnc1C(F)(F)F.
What is the InChIKey of 2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol?
The InChIKey is UZHVAFBNDSMCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O3S2/c1-13-11-17(14-7-5-8-15(12-14)36(4,33)34)35-20(13)19-18(25)22(23(2,3)32)30-31(19)16-9-6-10-29-21(16)24(26,27)28/h5-12,32H,1-4H3.
What are the key properties of 2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol?
2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol has a molecular weight of 556.03 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[3-methyl-5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59632009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).