4-chloro-2-[5-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenol

C23H19ClFN5OS — CID 155561356

IUPAC4-chloro-2-[5-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenol
SMILESCc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2C2CC(c3cc(Cl)ccc3O)=NN2)s1
InChIInChI=1S/C23H19ClFN5OS/c1-12-23(32-13(2)26-12)22-18(11-30(29-22)16-6-4-15(25)5-7-16)20-10-19(27-28-20)17-9-14(24)3-8-21(17)31/h3-9,11,20,28,31H,10H2,1-2H3
InChIKeyODIORYNFEXTFFY-UHFFFAOYSA-N
MW467.96 g/mol
LogP5.55
Rot. Bonds4

About 4-chloro-2-[5-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenol

4-chloro-2-[5-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenol (PubChem CID 155561356) has the molecular formula C23H19ClFN5OS and a molecular weight of 467.96 g/mol. Its IUPAC name is 4-chloro-2-[5-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[5-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenol
PubChem CID155561356
Molecular FormulaC23H19ClFN5OS
Molecular Weight467.96 g/mol
Exact Mass467.10
IUPAC Name4-chloro-2-[5-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenol
SMILESCc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2C2CC(c3cc(Cl)ccc3O)=NN2)s1
InChIInChI=1S/C23H19ClFN5OS/c1-12-23(32-13(2)26-12)22-18(11-30(29-22)16-6-4-15(25)5-7-16)20-10-19(27-28-20)17-9-14(24)3-8-21(17)31/h3-9,11,20,28,31H,10H2,1-2H3
InChIKeyODIORYNFEXTFFY-UHFFFAOYSA-N
XLogP5.55
TPSA75.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[5-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The IUPAC name of 4-chloro-2-[5-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenol (CID 155561356) is 4-chloro-2-[5-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 4-chloro-2-[5-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 4-chloro-2-[5-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenol is Cc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2C2CC(c3cc(Cl)ccc3O)=NN2)s1.
What is the InChIKey of 4-chloro-2-[5-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The InChIKey is ODIORYNFEXTFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5OS/c1-12-23(32-13(2)26-12)22-18(11-30(29-22)16-6-4-15(25)5-7-16)20-10-19(27-28-20)17-9-14(24)3-8-21(17)31/h3-9,11,20,28,31H,10H2,1-2H3.
What are the key properties of 4-chloro-2-[5-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenol?
4-chloro-2-[5-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenol has a molecular weight of 467.96 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[5-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 155561356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).