[3-(5-chloro-2-fluorophenyl)-5-(3-hydroxypropyl)-5-phenyl-4H-pyrazol-1-yl]-(2,5-dihydropyrrol-1-yl)methanone

C23H23ClFN3O2 — CID 10127174

IUPAC[3-(5-chloro-2-fluorophenyl)-5-(3-hydroxypropyl)-5-phenyl-4H-pyrazol-1-yl]-(2,5-dihydropyrrol-1-yl)methanone
SMILESO=C(N1CC=CC1)N1N=C(c2cc(Cl)ccc2F)CC1(CCCO)c1ccccc1
InChIInChI=1S/C23H23ClFN3O2/c24-18-9-10-20(25)19(15-18)21-16-23(11-6-14-29,17-7-2-1-3-8-17)28(26-21)22(30)27-12-4-5-13-27/h1-5,7-10,15,29H,6,11-14,16H2
InChIKeyQIHYPMLTXJPIJZ-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.55
Rot. Bonds5

About [3-(5-chloro-2-fluorophenyl)-5-(3-hydroxypropyl)-5-phenyl-4H-pyrazol-1-yl]-(2,5-dihydropyrrol-1-yl)methanone

[3-(5-chloro-2-fluorophenyl)-5-(3-hydroxypropyl)-5-phenyl-4H-pyrazol-1-yl]-(2,5-dihydropyrrol-1-yl)methanone (PubChem CID 10127174) has the molecular formula C23H23ClFN3O2 and a molecular weight of 427.91 g/mol. Its IUPAC name is [3-(5-chloro-2-fluorophenyl)-5-(3-hydroxypropyl)-5-phenyl-4H-pyrazol-1-yl]-(2,5-dihydropyrrol-1-yl)methanone.

Molecular Properties

Compound Name[3-(5-chloro-2-fluorophenyl)-5-(3-hydroxypropyl)-5-phenyl-4H-pyrazol-1-yl]-(2,5-dihydropyrrol-1-yl)methanone
PubChem CID10127174
Molecular FormulaC23H23ClFN3O2
Molecular Weight427.91 g/mol
Exact Mass427.15
IUPAC Name[3-(5-chloro-2-fluorophenyl)-5-(3-hydroxypropyl)-5-phenyl-4H-pyrazol-1-yl]-(2,5-dihydropyrrol-1-yl)methanone
SMILESO=C(N1CC=CC1)N1N=C(c2cc(Cl)ccc2F)CC1(CCCO)c1ccccc1
InChIInChI=1S/C23H23ClFN3O2/c24-18-9-10-20(25)19(15-18)21-16-23(11-6-14-29,17-7-2-1-3-8-17)28(26-21)22(30)27-12-4-5-13-27/h1-5,7-10,15,29H,6,11-14,16H2
InChIKeyQIHYPMLTXJPIJZ-UHFFFAOYSA-N
XLogP4.55
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-2-fluorophenyl)-5-(3-hydroxypropyl)-5-phenyl-4H-pyrazol-1-yl]-(2,5-dihydropyrrol-1-yl)methanone?
The IUPAC name of [3-(5-chloro-2-fluorophenyl)-5-(3-hydroxypropyl)-5-phenyl-4H-pyrazol-1-yl]-(2,5-dihydropyrrol-1-yl)methanone (CID 10127174) is [3-(5-chloro-2-fluorophenyl)-5-(3-hydroxypropyl)-5-phenyl-4H-pyrazol-1-yl]-(2,5-dihydropyrrol-1-yl)methanone.
What is the SMILES notation for [3-(5-chloro-2-fluorophenyl)-5-(3-hydroxypropyl)-5-phenyl-4H-pyrazol-1-yl]-(2,5-dihydropyrrol-1-yl)methanone?
The canonical SMILES for [3-(5-chloro-2-fluorophenyl)-5-(3-hydroxypropyl)-5-phenyl-4H-pyrazol-1-yl]-(2,5-dihydropyrrol-1-yl)methanone is O=C(N1CC=CC1)N1N=C(c2cc(Cl)ccc2F)CC1(CCCO)c1ccccc1.
What is the InChIKey of [3-(5-chloro-2-fluorophenyl)-5-(3-hydroxypropyl)-5-phenyl-4H-pyrazol-1-yl]-(2,5-dihydropyrrol-1-yl)methanone?
The InChIKey is QIHYPMLTXJPIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O2/c24-18-9-10-20(25)19(15-18)21-16-23(11-6-14-29,17-7-2-1-3-8-17)28(26-21)22(30)27-12-4-5-13-27/h1-5,7-10,15,29H,6,11-14,16H2.
What are the key properties of [3-(5-chloro-2-fluorophenyl)-5-(3-hydroxypropyl)-5-phenyl-4H-pyrazol-1-yl]-(2,5-dihydropyrrol-1-yl)methanone?
[3-(5-chloro-2-fluorophenyl)-5-(3-hydroxypropyl)-5-phenyl-4H-pyrazol-1-yl]-(2,5-dihydropyrrol-1-yl)methanone has a molecular weight of 427.91 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-2-fluorophenyl)-5-(3-hydroxypropyl)-5-phenyl-4H-pyrazol-1-yl]-(2,5-dihydropyrrol-1-yl)methanone is sourced from PubChem (CID 10127174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).