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

C19H21ClN2O — CID 102340754

IUPAC4-[5-tert-butyl-2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]phenol
SMILESCC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2ccc(O)cc2)C1
InChIInChI=1S/C19H21ClN2O/c1-19(2,3)18-12-17(13-4-10-16(23)11-5-13)22(21-18)15-8-6-14(20)7-9-15/h4-11,17,23H,12H2,1-3H3
InChIKeyVTWBWUXJZYSPKK-UHFFFAOYSA-N
MW328.84 g/mol
LogP5.40
Rot. Bonds2

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

4-[5-tert-butyl-2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]phenol (PubChem CID 102340754) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is 4-[5-tert-butyl-2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]phenol.

Molecular Properties

Compound Name4-[5-tert-butyl-2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]phenol
PubChem CID102340754
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name4-[5-tert-butyl-2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]phenol
SMILESCC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2ccc(O)cc2)C1
InChIInChI=1S/C19H21ClN2O/c1-19(2,3)18-12-17(13-4-10-16(23)11-5-13)22(21-18)15-8-6-14(20)7-9-15/h4-11,17,23H,12H2,1-3H3
InChIKeyVTWBWUXJZYSPKK-UHFFFAOYSA-N
XLogP5.40
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.84
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-Tert-butyl-2-(3,4-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
CID 118710712
5-[5-Tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol
CID 118710723
4-[2-(3-Chlorophenyl)-5-(2-hydroxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]-2-fluorophenol
CID 136931818
4-[2-(4-Chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]benzene-1,2-diol
CID 136931819
4-[5-Tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
CID 118710711
4-[5-Tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
CID 118710713
4-[5-Tert-butyl-2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-chlorophenol
CID 118710722
4-[3-(3-Chlorophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 145981790
4-[2,3-Bis(3-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 145988891
4-[2-(3-Chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 145989758
4-[2,3-Bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]benzene-1,2-diol
CID 145991650
4-[2-(4-Chlorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 15096511

Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]phenol?
The IUPAC name of 4-[5-tert-butyl-2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]phenol (CID 102340754) is 4-[5-tert-butyl-2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]phenol.
What is the SMILES notation for 4-[5-tert-butyl-2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]phenol?
The canonical SMILES for 4-[5-tert-butyl-2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]phenol is CC(C)(C)C1=NN(c2ccc(Cl)cc2)C(c2ccc(O)cc2)C1.
What is the InChIKey of 4-[5-tert-butyl-2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]phenol?
The InChIKey is VTWBWUXJZYSPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-19(2,3)18-12-17(13-4-10-16(23)11-5-13)22(21-18)15-8-6-14(20)7-9-15/h4-11,17,23H,12H2,1-3H3.
What are the key properties of 4-[5-tert-butyl-2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]phenol?
4-[5-tert-butyl-2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]phenol has a molecular weight of 328.84 g/mol, XLogP of 5.40, 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-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]phenol is sourced from PubChem (CID 102340754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).