4-[3-chloro-4-(5-ethyl-4-methyl-2-propan-2-ylpyrazol-3-yl)oxyphenoxy]phenol

C21H23ClN2O3 — CID 15984880

IUPAC4-[3-chloro-4-(5-ethyl-4-methyl-2-propan-2-ylpyrazol-3-yl)oxyphenoxy]phenol
SMILESCCc1nn(C(C)C)c(Oc2ccc(Oc3ccc(O)cc3)cc2Cl)c1C
InChIInChI=1S/C21H23ClN2O3/c1-5-19-14(4)21(24(23-19)13(2)3)27-20-11-10-17(12-18(20)22)26-16-8-6-15(25)7-9-16/h6-13,25H,5H2,1-4H3
InChIKeyXCYSSGRILLXDRL-UHFFFAOYSA-N
MW386.88 g/mol
LogP6.28
Rot. Bonds6

About 4-[3-chloro-4-(5-ethyl-4-methyl-2-propan-2-ylpyrazol-3-yl)oxyphenoxy]phenol

4-[3-chloro-4-(5-ethyl-4-methyl-2-propan-2-ylpyrazol-3-yl)oxyphenoxy]phenol (PubChem CID 15984880) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-[3-chloro-4-(5-ethyl-4-methyl-2-propan-2-ylpyrazol-3-yl)oxyphenoxy]phenol.

Molecular Properties

Compound Name4-[3-chloro-4-(5-ethyl-4-methyl-2-propan-2-ylpyrazol-3-yl)oxyphenoxy]phenol
PubChem CID15984880
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name4-[3-chloro-4-(5-ethyl-4-methyl-2-propan-2-ylpyrazol-3-yl)oxyphenoxy]phenol
SMILESCCc1nn(C(C)C)c(Oc2ccc(Oc3ccc(O)cc3)cc2Cl)c1C
InChIInChI=1S/C21H23ClN2O3/c1-5-19-14(4)21(24(23-19)13(2)3)27-20-11-10-17(12-18(20)22)26-16-8-6-15(25)7-9-16/h6-13,25H,5H2,1-4H3
InChIKeyXCYSSGRILLXDRL-UHFFFAOYSA-N
XLogP6.28
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.88
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-chloro-4-(5-ethyl-4-methyl-2-propan-2-ylpyrazol-3-yl)oxyphenoxy]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(5-ethyl-4-methyl-2-propan-2-ylpyrazol-3-yl)oxyphenoxy]phenol?
The IUPAC name of 4-[3-chloro-4-(5-ethyl-4-methyl-2-propan-2-ylpyrazol-3-yl)oxyphenoxy]phenol (CID 15984880) is 4-[3-chloro-4-(5-ethyl-4-methyl-2-propan-2-ylpyrazol-3-yl)oxyphenoxy]phenol.
What is the SMILES notation for 4-[3-chloro-4-(5-ethyl-4-methyl-2-propan-2-ylpyrazol-3-yl)oxyphenoxy]phenol?
The canonical SMILES for 4-[3-chloro-4-(5-ethyl-4-methyl-2-propan-2-ylpyrazol-3-yl)oxyphenoxy]phenol is CCc1nn(C(C)C)c(Oc2ccc(Oc3ccc(O)cc3)cc2Cl)c1C.
What is the InChIKey of 4-[3-chloro-4-(5-ethyl-4-methyl-2-propan-2-ylpyrazol-3-yl)oxyphenoxy]phenol?
The InChIKey is XCYSSGRILLXDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-5-19-14(4)21(24(23-19)13(2)3)27-20-11-10-17(12-18(20)22)26-16-8-6-15(25)7-9-16/h6-13,25H,5H2,1-4H3.
What are the key properties of 4-[3-chloro-4-(5-ethyl-4-methyl-2-propan-2-ylpyrazol-3-yl)oxyphenoxy]phenol?
4-[3-chloro-4-(5-ethyl-4-methyl-2-propan-2-ylpyrazol-3-yl)oxyphenoxy]phenol has a molecular weight of 386.88 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(5-ethyl-4-methyl-2-propan-2-ylpyrazol-3-yl)oxyphenoxy]phenol is sourced from PubChem (CID 15984880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).