N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]pyrrolidine-1-sulfonamide

C25H29F3N4O3S — CID 52913254

IUPACN-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]pyrrolidine-1-sulfonamide
SMILESCCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)N3CCCC3)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H29F3N4O3S/c1-4-32-23(35-21-12-10-19(11-13-21)25(26,27)28)17-22(29-32)18-8-7-9-20(16-18)24(2,3)30-36(33,34)31-14-5-6-15-31/h7-13,16-17,30H,4-6,14-15H2,1-3H3
InChIKeyDALIUKSVRXZWTK-UHFFFAOYSA-N
MW522.59 g/mol
LogP5.55
Rot. Bonds8

About N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]pyrrolidine-1-sulfonamide

N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]pyrrolidine-1-sulfonamide (PubChem CID 52913254) has the molecular formula C25H29F3N4O3S and a molecular weight of 522.59 g/mol. Its IUPAC name is N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]pyrrolidine-1-sulfonamide
PubChem CID52913254
Molecular FormulaC25H29F3N4O3S
Molecular Weight522.59 g/mol
Exact Mass522.19
IUPAC NameN-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]pyrrolidine-1-sulfonamide
SMILESCCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)N3CCCC3)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H29F3N4O3S/c1-4-32-23(35-21-12-10-19(11-13-21)25(26,27)28)17-22(29-32)18-8-7-9-20(16-18)24(2,3)30-36(33,34)31-14-5-6-15-31/h7-13,16-17,30H,4-6,14-15H2,1-3H3
InChIKeyDALIUKSVRXZWTK-UHFFFAOYSA-N
XLogP5.55
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]pyrrolidine-1-sulfonamide?
The IUPAC name of N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]pyrrolidine-1-sulfonamide (CID 52913254) is N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]pyrrolidine-1-sulfonamide is CCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)N3CCCC3)c2)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]pyrrolidine-1-sulfonamide?
The InChIKey is DALIUKSVRXZWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3S/c1-4-32-23(35-21-12-10-19(11-13-21)25(26,27)28)17-22(29-32)18-8-7-9-20(16-18)24(2,3)30-36(33,34)31-14-5-6-15-31/h7-13,16-17,30H,4-6,14-15H2,1-3H3.
What are the key properties of N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]pyrrolidine-1-sulfonamide?
N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]pyrrolidine-1-sulfonamide has a molecular weight of 522.59 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 52913254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).