[5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol

C12H10BrF3N2O3S — CID 1478788

IUPAC[5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
SMILESCn1nc(C(F)(F)F)c(CO)c1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H10BrF3N2O3S/c1-18-11(9(6-19)10(17-18)12(14,15)16)22(20,21)8-4-2-7(13)3-5-8/h2-5,19H,6H2,1H3
InChIKeyRCISSSPINXEHIP-UHFFFAOYSA-N
MW399.19 g/mol
LogP2.53
Rot. Bonds3

About [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol

[5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol (PubChem CID 1478788) has the molecular formula C12H10BrF3N2O3S and a molecular weight of 399.19 g/mol. Its IUPAC name is [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
PubChem CID1478788
Molecular FormulaC12H10BrF3N2O3S
Molecular Weight399.19 g/mol
Exact Mass397.95
IUPAC Name[5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
SMILESCn1nc(C(F)(F)F)c(CO)c1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H10BrF3N2O3S/c1-18-11(9(6-19)10(17-18)12(14,15)16)22(20,21)8-4-2-7(13)3-5-8/h2-5,19H,6H2,1H3
InChIKeyRCISSSPINXEHIP-UHFFFAOYSA-N
XLogP2.53
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
The IUPAC name of [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol (CID 1478788) is [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol.
What is the SMILES notation for [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
The canonical SMILES for [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol is Cn1nc(C(F)(F)F)c(CO)c1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
The InChIKey is RCISSSPINXEHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O3S/c1-18-11(9(6-19)10(17-18)12(14,15)16)22(20,21)8-4-2-7(13)3-5-8/h2-5,19H,6H2,1H3.
What are the key properties of [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
[5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol has a molecular weight of 399.19 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 1478788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).