2-[3-[4-(1,4-diazepan-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride

C23H23ClF8N4O — CID 118431747

IUPAC2-[3-[4-(1,4-diazepan-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
SMILESCl.OC(C1=NN(c2ccc(F)cc2F)C(c2ccc(N3CCCNCC3)cc2)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H22F8N4O.ClH/c24-15-4-7-18(17(25)12-15)35-19(13-20(33-35)21(36,22(26,27)28)23(29,30)31)14-2-5-16(6-3-14)34-10-1-8-32-9-11-34;/h2-7,12,19,32,36H,1,8-11,13H2;1H
InChIKeyFQLKXWYVZKZULX-UHFFFAOYSA-N
MW558.90 g/mol
LogP5.35
Rot. Bonds4

About 2-[3-[4-(1,4-diazepan-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride

2-[3-[4-(1,4-diazepan-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride (PubChem CID 118431747) has the molecular formula C23H23ClF8N4O and a molecular weight of 558.90 g/mol. Its IUPAC name is 2-[3-[4-(1,4-diazepan-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride.

Molecular Properties

Compound Name2-[3-[4-(1,4-diazepan-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
PubChem CID118431747
Molecular FormulaC23H23ClF8N4O
Molecular Weight558.90 g/mol
Exact Mass558.14
IUPAC Name2-[3-[4-(1,4-diazepan-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride
SMILESCl.OC(C1=NN(c2ccc(F)cc2F)C(c2ccc(N3CCCNCC3)cc2)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H22F8N4O.ClH/c24-15-4-7-18(17(25)12-15)35-19(13-20(33-35)21(36,22(26,27)28)23(29,30)31)14-2-5-16(6-3-14)34-10-1-8-32-9-11-34;/h2-7,12,19,32,36H,1,8-11,13H2;1H
InChIKeyFQLKXWYVZKZULX-UHFFFAOYSA-N
XLogP5.35
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.90
LogP ≤ 55.35
H-Bond Donors ≤ 52
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 2-[3-[4-(1,4-diazepan-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The IUPAC name of 2-[3-[4-(1,4-diazepan-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride (CID 118431747) is 2-[3-[4-(1,4-diazepan-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride.
What is the SMILES notation for 2-[3-[4-(1,4-diazepan-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The canonical SMILES for 2-[3-[4-(1,4-diazepan-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride is Cl.OC(C1=NN(c2ccc(F)cc2F)C(c2ccc(N3CCCNCC3)cc2)C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[3-[4-(1,4-diazepan-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
The InChIKey is FQLKXWYVZKZULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F8N4O.ClH/c24-15-4-7-18(17(25)12-15)35-19(13-20(33-35)21(36,22(26,27)28)23(29,30)31)14-2-5-16(6-3-14)34-10-1-8-32-9-11-34;/h2-7,12,19,32,36H,1,8-11,13H2;1H.
What are the key properties of 2-[3-[4-(1,4-diazepan-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride?
2-[3-[4-(1,4-diazepan-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride has a molecular weight of 558.90 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,4-diazepan-1-yl)phenyl]-2-(2,4-difluorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;hydrochloride is sourced from PubChem (CID 118431747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).