4-[5-tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol

C19H20ClFN2O — CID 118710711

IUPAC4-[5-tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
SMILESCC(C)(C)C1=NN(c2ccc(F)c(Cl)c2)C(c2ccc(O)cc2)C1
InChIInChI=1S/C19H20ClFN2O/c1-19(2,3)18-11-17(12-4-7-14(24)8-5-12)23(22-18)13-6-9-16(21)15(20)10-13/h4-10,17,24H,11H2,1-3H3
InChIKeyRIAXPOVTXFEXGN-UHFFFAOYSA-N
MW346.83 g/mol
LogP5.54
Rot. Bonds2

About 4-[5-tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol

4-[5-tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol (PubChem CID 118710711) has the molecular formula C19H20ClFN2O and a molecular weight of 346.83 g/mol. Its IUPAC name is 4-[5-tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol.

Molecular Properties

Compound Name4-[5-tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
PubChem CID118710711
Molecular FormulaC19H20ClFN2O
Molecular Weight346.83 g/mol
Exact Mass346.12
IUPAC Name4-[5-tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
SMILESCC(C)(C)C1=NN(c2ccc(F)c(Cl)c2)C(c2ccc(O)cc2)C1
InChIInChI=1S/C19H20ClFN2O/c1-19(2,3)18-11-17(12-4-7-14(24)8-5-12)23(22-18)13-6-9-16(21)15(20)10-13/h4-10,17,24H,11H2,1-3H3
InChIKeyRIAXPOVTXFEXGN-UHFFFAOYSA-N
XLogP5.54
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.83
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol?
The IUPAC name of 4-[5-tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol (CID 118710711) is 4-[5-tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol.
What is the SMILES notation for 4-[5-tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol?
The canonical SMILES for 4-[5-tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol is CC(C)(C)C1=NN(c2ccc(F)c(Cl)c2)C(c2ccc(O)cc2)C1.
What is the InChIKey of 4-[5-tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol?
The InChIKey is RIAXPOVTXFEXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O/c1-19(2,3)18-11-17(12-4-7-14(24)8-5-12)23(22-18)13-6-9-16(21)15(20)10-13/h4-10,17,24H,11H2,1-3H3.
What are the key properties of 4-[5-tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol?
4-[5-tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol has a molecular weight of 346.83 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol is sourced from PubChem (CID 118710711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).