(3R)-N-[1-(2-chlorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-hydroxypyrrolidine-3-carboxamide

C22H20ClF3N4O3 — CID 162563462

IUPAC(3R)-N-[1-(2-chlorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-hydroxypyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cccc(OCC(F)(F)F)c2)n(-c2ccccc2Cl)n1)[C@H]1CNC(O)C1
InChIInChI=1S/C22H20ClF3N4O3/c23-16-6-1-2-7-17(16)30-18(13-4-3-5-15(8-13)33-12-22(24,25)26)10-19(29-30)28-21(32)14-9-20(31)27-11-14/h1-8,10,14,20,27,31H,9,11-12H2,(H,28,29,32)/t14-,20?/m1/s1
InChIKeyDZSVMADQPFCEEA-QMRFKDRMSA-N
MW480.87 g/mol
LogP4.00
Rot. Bonds6

About (3R)-N-[1-(2-chlorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-hydroxypyrrolidine-3-carboxamide

(3R)-N-[1-(2-chlorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-hydroxypyrrolidine-3-carboxamide (PubChem CID 162563462) has the molecular formula C22H20ClF3N4O3 and a molecular weight of 480.87 g/mol. Its IUPAC name is (3R)-N-[1-(2-chlorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-hydroxypyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[1-(2-chlorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-hydroxypyrrolidine-3-carboxamide
PubChem CID162563462
Molecular FormulaC22H20ClF3N4O3
Molecular Weight480.87 g/mol
Exact Mass480.12
IUPAC Name(3R)-N-[1-(2-chlorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-hydroxypyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cccc(OCC(F)(F)F)c2)n(-c2ccccc2Cl)n1)[C@H]1CNC(O)C1
InChIInChI=1S/C22H20ClF3N4O3/c23-16-6-1-2-7-17(16)30-18(13-4-3-5-15(8-13)33-12-22(24,25)26)10-19(29-30)28-21(32)14-9-20(31)27-11-14/h1-8,10,14,20,27,31H,9,11-12H2,(H,28,29,32)/t14-,20?/m1/s1
InChIKeyDZSVMADQPFCEEA-QMRFKDRMSA-N
XLogP4.00
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-(2-chlorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-hydroxypyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[1-(2-chlorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-hydroxypyrrolidine-3-carboxamide (CID 162563462) is (3R)-N-[1-(2-chlorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-hydroxypyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[1-(2-chlorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-hydroxypyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[1-(2-chlorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-hydroxypyrrolidine-3-carboxamide is O=C(Nc1cc(-c2cccc(OCC(F)(F)F)c2)n(-c2ccccc2Cl)n1)[C@H]1CNC(O)C1.
What is the InChIKey of (3R)-N-[1-(2-chlorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-hydroxypyrrolidine-3-carboxamide?
The InChIKey is DZSVMADQPFCEEA-QMRFKDRMSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3/c23-16-6-1-2-7-17(16)30-18(13-4-3-5-15(8-13)33-12-22(24,25)26)10-19(29-30)28-21(32)14-9-20(31)27-11-14/h1-8,10,14,20,27,31H,9,11-12H2,(H,28,29,32)/t14-,20?/m1/s1.
What are the key properties of (3R)-N-[1-(2-chlorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-hydroxypyrrolidine-3-carboxamide?
(3R)-N-[1-(2-chlorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-hydroxypyrrolidine-3-carboxamide has a molecular weight of 480.87 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[1-(2-chlorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-hydroxypyrrolidine-3-carboxamide is sourced from PubChem (CID 162563462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).