[4-[1-(2-chlorophenyl)-3-[[(1S,2R)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

C26H27ClF3N3O6S — CID 11678816

IUPAC[4-[1-(2-chlorophenyl)-3-[[(1S,2R)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
SMILESO=C(N[C@H]1CCCC[C@H]1O)c1nn(-c2ccccc2Cl)c(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO
InChIInChI=1S/C26H27ClF3N3O6S/c27-19-5-1-3-7-21(19)33-24(16-9-11-17(12-10-16)39-40(37,38)14-13-26(28,29)30)18(15-34)23(32-33)25(36)31-20-6-2-4-8-22(20)35/h1,3,5,7,9-12,20,22,34-35H,2,4,6,8,13-15H2,(H,31,36)/t20-,22+/m0/s1
InChIKeyFTFUKIKYUFIFBP-RBBKRZOGSA-N
MW602.03 g/mol
LogP4.38
Rot. Bonds9

About [4-[1-(2-chlorophenyl)-3-[[(1S,2R)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

[4-[1-(2-chlorophenyl)-3-[[(1S,2R)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (PubChem CID 11678816) has the molecular formula C26H27ClF3N3O6S and a molecular weight of 602.03 g/mol. Its IUPAC name is [4-[1-(2-chlorophenyl)-3-[[(1S,2R)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name[4-[1-(2-chlorophenyl)-3-[[(1S,2R)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
PubChem CID11678816
Molecular FormulaC26H27ClF3N3O6S
Molecular Weight602.03 g/mol
Exact Mass601.13
IUPAC Name[4-[1-(2-chlorophenyl)-3-[[(1S,2R)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
SMILESO=C(N[C@H]1CCCC[C@H]1O)c1nn(-c2ccccc2Cl)c(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO
InChIInChI=1S/C26H27ClF3N3O6S/c27-19-5-1-3-7-21(19)33-24(16-9-11-17(12-10-16)39-40(37,38)14-13-26(28,29)30)18(15-34)23(32-33)25(36)31-20-6-2-4-8-22(20)35/h1,3,5,7,9-12,20,22,34-35H,2,4,6,8,13-15H2,(H,31,36)/t20-,22+/m0/s1
InChIKeyFTFUKIKYUFIFBP-RBBKRZOGSA-N
XLogP4.38
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.03
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-hydroxymethyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 11498014
1-(2,4-Dichlorophenyl)-4-hydroxymethyl-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid (4,4-difluoro-cyclohexyl)-amide
CID 11504419
N-cyclohexyl 1-(2,4-dichlorophenyl)-4-hydroxymethyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 11512383
3,3,3-Trifluoropropane-1-sulfonic acid 4-[5-cyclohexylcarbamoyl-2-(2,4-dichloro-phenyl)-4-hydroxymethyl-2H-pyrazol-3-yl]-phenyl ester
CID 11512857
3,3,3-Trifluoro-propane-1-sulfonic acid 4-[2-(2,4-dichlorophenyl)-5-(4,4-difluoro-cyclohexylcarbamoyl)-4-hydroxymethyl-2H-pyrazol-3-yl]phenyl ester
CID 11571057
[4-[2-(2-chlorophenyl)-5-[[(1R,2S)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-3-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
CID 11642888
Propane-1-sulfonic acid 4-[2-(2,4-dichlorophenyl)-5-(4,4-difluoro-cyclohexylcarbamoyl)-4-hydroxymethyl-2H-pyrazol-3-yl]phenyl ester
CID 11671625
[4-[2-(2-Chlorophenyl)-5-(cyclohexylcarbamoyl)-4-(hydroxymethyl)pyrazol-3-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
CID 11685700
3,3,3-Trifluoropropane-1-sulfonic acid 4-[2-(2,4-dichlorophenyl)-5-(2-hydroxy-cyclohexylcarbamoyl)-4-hydroxymethyl-2H-pyrazol-3-yl]phenyl ester
CID 11686010
3,3,3-Trifluoropropane-1-sulfonic acid 4-[5-cyclohexylcarbamoyl-2-(2,4-dichloro-phenyl)-4-dimethylaminomethyl-2H-pyrazol-3-yl]-phenyl ester
CID 11700223
[4-[2-(2,4-Dichlorophenyl)-5-[(2-hydroxycyclohexyl)carbamothioyl]-4-methylpyrazol-3-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate
CID 16037545
4-(1-(2,4-dichlorophenyl)-3-{[(3,4-difluoro-2-hydroxyphenyl)amino]carbonyl}-4-methyl-1H-pyrazol-5-yl)phenyl 3,3,3-trifluoropropane-1-sulfonate
CID 16040468

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-chlorophenyl)-3-[[(1S,2R)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The IUPAC name of [4-[1-(2-chlorophenyl)-3-[[(1S,2R)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate (CID 11678816) is [4-[1-(2-chlorophenyl)-3-[[(1S,2R)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate.
What is the SMILES notation for [4-[1-(2-chlorophenyl)-3-[[(1S,2R)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The canonical SMILES for [4-[1-(2-chlorophenyl)-3-[[(1S,2R)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is O=C(N[C@H]1CCCC[C@H]1O)c1nn(-c2ccccc2Cl)c(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO.
What is the InChIKey of [4-[1-(2-chlorophenyl)-3-[[(1S,2R)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
The InChIKey is FTFUKIKYUFIFBP-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H27ClF3N3O6S/c27-19-5-1-3-7-21(19)33-24(16-9-11-17(12-10-16)39-40(37,38)14-13-26(28,29)30)18(15-34)23(32-33)25(36)31-20-6-2-4-8-22(20)35/h1,3,5,7,9-12,20,22,34-35H,2,4,6,8,13-15H2,(H,31,36)/t20-,22+/m0/s1.
What are the key properties of [4-[1-(2-chlorophenyl)-3-[[(1S,2R)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate?
[4-[1-(2-chlorophenyl)-3-[[(1S,2R)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 602.03 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-chlorophenyl)-3-[[(1S,2R)-2-hydroxycyclohexyl]carbamoyl]-4-(hydroxymethyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 11678816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).