4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide

C25H26ClF6N5O2 — CID 118431734

IUPAC4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C25H26ClF6N5O2/c1-34(2)22(38)36-13-11-35(12-14-36)17-9-7-16(8-10-17)20-15-21(23(39,24(27,28)29)25(30,31)32)33-37(20)19-6-4-3-5-18(19)26/h3-10,20,39H,11-15H2,1-2H3
InChIKeyPFFJFUXPMDJBDM-UHFFFAOYSA-N
MW577.96 g/mol
LogP5.31
Rot. Bonds4

About 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide

4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 118431734) has the molecular formula C25H26ClF6N5O2 and a molecular weight of 577.96 g/mol. Its IUPAC name is 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID118431734
Molecular FormulaC25H26ClF6N5O2
Molecular Weight577.96 g/mol
Exact Mass577.17
IUPAC Name4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C25H26ClF6N5O2/c1-34(2)22(38)36-13-11-35(12-14-36)17-9-7-16(8-10-17)20-15-21(23(39,24(27,28)29)25(30,31)32)33-37(20)19-6-4-3-5-18(19)26/h3-10,20,39H,11-15H2,1-2H3
InChIKeyPFFJFUXPMDJBDM-UHFFFAOYSA-N
XLogP5.31
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.96
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide (CID 118431734) is 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)CC1.
What is the InChIKey of 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is PFFJFUXPMDJBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF6N5O2/c1-34(2)22(38)36-13-11-35(12-14-36)17-9-7-16(8-10-17)20-15-21(23(39,24(27,28)29)25(30,31)32)33-37(20)19-6-4-3-5-18(19)26/h3-10,20,39H,11-15H2,1-2H3.
What are the key properties of 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 577.96 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 118431734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).