[(2R)-3-[3-(5-chloro-2-methoxyphenyl)-4-formamidopyrazol-1-yl]-1,1,1-trifluoropropan-2-yl] methanesulfonate

C15H15ClF3N3O5S — CID 88849910

IUPAC[(2R)-3-[3-(5-chloro-2-methoxyphenyl)-4-formamidopyrazol-1-yl]-1,1,1-trifluoropropan-2-yl] methanesulfonate
SMILESCOc1ccc(Cl)cc1-c1nn(C[C@@H](OS(C)(=O)=O)C(F)(F)F)cc1NC=O
InChIInChI=1S/C15H15ClF3N3O5S/c1-26-12-4-3-9(16)5-10(12)14-11(20-8-23)6-22(21-14)7-13(15(17,18)19)27-28(2,24)25/h3-6,8,13H,7H2,1-2H3,(H,20,23)/t13-/m1/s1
InChIKeyXWPJZINTHWPNCI-CYBMUJFWSA-N
MW441.82 g/mol
LogP2.69
Rot. Bonds8

About [(2R)-3-[3-(5-chloro-2-methoxyphenyl)-4-formamidopyrazol-1-yl]-1,1,1-trifluoropropan-2-yl] methanesulfonate

[(2R)-3-[3-(5-chloro-2-methoxyphenyl)-4-formamidopyrazol-1-yl]-1,1,1-trifluoropropan-2-yl] methanesulfonate (PubChem CID 88849910) has the molecular formula C15H15ClF3N3O5S and a molecular weight of 441.82 g/mol. Its IUPAC name is [(2R)-3-[3-(5-chloro-2-methoxyphenyl)-4-formamidopyrazol-1-yl]-1,1,1-trifluoropropan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-3-[3-(5-chloro-2-methoxyphenyl)-4-formamidopyrazol-1-yl]-1,1,1-trifluoropropan-2-yl] methanesulfonate
PubChem CID88849910
Molecular FormulaC15H15ClF3N3O5S
Molecular Weight441.82 g/mol
Exact Mass441.04
IUPAC Name[(2R)-3-[3-(5-chloro-2-methoxyphenyl)-4-formamidopyrazol-1-yl]-1,1,1-trifluoropropan-2-yl] methanesulfonate
SMILESCOc1ccc(Cl)cc1-c1nn(C[C@@H](OS(C)(=O)=O)C(F)(F)F)cc1NC=O
InChIInChI=1S/C15H15ClF3N3O5S/c1-26-12-4-3-9(16)5-10(12)14-11(20-8-23)6-22(21-14)7-13(15(17,18)19)27-28(2,24)25/h3-6,8,13H,7H2,1-2H3,(H,20,23)/t13-/m1/s1
InChIKeyXWPJZINTHWPNCI-CYBMUJFWSA-N
XLogP2.69
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.82
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[3-(5-chloro-2-methoxyphenyl)-4-formamidopyrazol-1-yl]-1,1,1-trifluoropropan-2-yl] methanesulfonate?
The IUPAC name of [(2R)-3-[3-(5-chloro-2-methoxyphenyl)-4-formamidopyrazol-1-yl]-1,1,1-trifluoropropan-2-yl] methanesulfonate (CID 88849910) is [(2R)-3-[3-(5-chloro-2-methoxyphenyl)-4-formamidopyrazol-1-yl]-1,1,1-trifluoropropan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R)-3-[3-(5-chloro-2-methoxyphenyl)-4-formamidopyrazol-1-yl]-1,1,1-trifluoropropan-2-yl] methanesulfonate?
The canonical SMILES for [(2R)-3-[3-(5-chloro-2-methoxyphenyl)-4-formamidopyrazol-1-yl]-1,1,1-trifluoropropan-2-yl] methanesulfonate is COc1ccc(Cl)cc1-c1nn(C[C@@H](OS(C)(=O)=O)C(F)(F)F)cc1NC=O.
What is the InChIKey of [(2R)-3-[3-(5-chloro-2-methoxyphenyl)-4-formamidopyrazol-1-yl]-1,1,1-trifluoropropan-2-yl] methanesulfonate?
The InChIKey is XWPJZINTHWPNCI-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H15ClF3N3O5S/c1-26-12-4-3-9(16)5-10(12)14-11(20-8-23)6-22(21-14)7-13(15(17,18)19)27-28(2,24)25/h3-6,8,13H,7H2,1-2H3,(H,20,23)/t13-/m1/s1.
What are the key properties of [(2R)-3-[3-(5-chloro-2-methoxyphenyl)-4-formamidopyrazol-1-yl]-1,1,1-trifluoropropan-2-yl] methanesulfonate?
[(2R)-3-[3-(5-chloro-2-methoxyphenyl)-4-formamidopyrazol-1-yl]-1,1,1-trifluoropropan-2-yl] methanesulfonate has a molecular weight of 441.82 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[3-(5-chloro-2-methoxyphenyl)-4-formamidopyrazol-1-yl]-1,1,1-trifluoropropan-2-yl] methanesulfonate is sourced from PubChem (CID 88849910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).