2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol

C26H23Cl2FN2O3S — CID 59240217

IUPAC2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol
SMILESCc1cc(-n2nc(C(C)(C)O)c(Cl)c2-c2c(F)cccc2Cl)ccc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C26H23Cl2FN2O3S/c1-15-13-17(11-12-19(15)16-7-5-8-18(14-16)35(4,33)34)31-24(22-20(27)9-6-10-21(22)29)23(28)25(30-31)26(2,3)32/h5-14,32H,1-4H3
InChIKeyNTFUNQQYVCZSBN-UHFFFAOYSA-N
MW533.45 g/mol
LogP6.59
Rot. Bonds5

About 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol

2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol (PubChem CID 59240217) has the molecular formula C26H23Cl2FN2O3S and a molecular weight of 533.45 g/mol. Its IUPAC name is 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol
PubChem CID59240217
Molecular FormulaC26H23Cl2FN2O3S
Molecular Weight533.45 g/mol
Exact Mass532.08
IUPAC Name2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol
SMILESCc1cc(-n2nc(C(C)(C)O)c(Cl)c2-c2c(F)cccc2Cl)ccc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C26H23Cl2FN2O3S/c1-15-13-17(11-12-19(15)16-7-5-8-18(14-16)35(4,33)34)31-24(22-20(27)9-6-10-21(22)29)23(28)25(30-31)26(2,3)32/h5-14,32H,1-4H3
InChIKeyNTFUNQQYVCZSBN-UHFFFAOYSA-N
XLogP6.59
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.45
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol (CID 59240217) is 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol is Cc1cc(-n2nc(C(C)(C)O)c(Cl)c2-c2c(F)cccc2Cl)ccc1-c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol?
The InChIKey is NTFUNQQYVCZSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN2O3S/c1-15-13-17(11-12-19(15)16-7-5-8-18(14-16)35(4,33)34)31-24(22-20(27)9-6-10-21(22)29)23(28)25(30-31)26(2,3)32/h5-14,32H,1-4H3.
What are the key properties of 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol?
2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol has a molecular weight of 533.45 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(2-chloro-6-fluorophenyl)-1-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59240217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).