2-[3-(2-chlorophenyl)-2-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C22H21ClF6N4O — CID 118431974

IUPAC2-[3-(2-chlorophenyl)-2-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(C1=NN(c2ccc(N3CCNCC3)cc2)C(c2ccccc2Cl)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H21ClF6N4O/c23-17-4-2-1-3-16(17)18-13-19(20(34,21(24,25)26)22(27,28)29)31-33(18)15-7-5-14(6-8-15)32-11-9-30-10-12-32/h1-8,18,30,34H,9-13H2
InChIKeyHZOQUMQIUKGRHC-UHFFFAOYSA-N
MW506.88 g/mol
LogP4.91
Rot. Bonds4

About 2-[3-(2-chlorophenyl)-2-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3-(2-chlorophenyl)-2-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118431974) has the molecular formula C22H21ClF6N4O and a molecular weight of 506.88 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-2-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-2-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118431974
Molecular FormulaC22H21ClF6N4O
Molecular Weight506.88 g/mol
Exact Mass506.13
IUPAC Name2-[3-(2-chlorophenyl)-2-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(C1=NN(c2ccc(N3CCNCC3)cc2)C(c2ccccc2Cl)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H21ClF6N4O/c23-17-4-2-1-3-16(17)18-13-19(20(34,21(24,25)26)22(27,28)29)31-33(18)15-7-5-14(6-8-15)32-11-9-30-10-12-32/h1-8,18,30,34H,9-13H2
InChIKeyHZOQUMQIUKGRHC-UHFFFAOYSA-N
XLogP4.91
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.88
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-2-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3-(2-chlorophenyl)-2-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118431974) is 2-[3-(2-chlorophenyl)-2-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3-(2-chlorophenyl)-2-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3-(2-chlorophenyl)-2-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(C1=NN(c2ccc(N3CCNCC3)cc2)C(c2ccccc2Cl)C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[3-(2-chlorophenyl)-2-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is HZOQUMQIUKGRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF6N4O/c23-17-4-2-1-3-16(17)18-13-19(20(34,21(24,25)26)22(27,28)29)31-33(18)15-7-5-14(6-8-15)32-11-9-30-10-12-32/h1-8,18,30,34H,9-13H2.
What are the key properties of 2-[3-(2-chlorophenyl)-2-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3-(2-chlorophenyl)-2-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 506.88 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)-2-(4-piperazin-1-ylphenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118431974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).