2-[4-(4-tert-butylphenoxy)-1H-pyrazol-5-yl]-5-methoxyphenol

C20H22N2O3 — CID 135594217

IUPAC2-[4-(4-tert-butylphenoxy)-1H-pyrazol-5-yl]-5-methoxyphenol
SMILESCOc1ccc(-c2[nH]ncc2Oc2ccc(C(C)(C)C)cc2)c(O)c1
InChIInChI=1S/C20H22N2O3/c1-20(2,3)13-5-7-14(8-6-13)25-18-12-21-22-19(18)16-10-9-15(24-4)11-17(16)23/h5-12,23H,1-4H3,(H,21,22)
InChIKeyYGCWIXGNJKITHJ-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.88
Rot. Bonds4

About 2-[4-(4-tert-butylphenoxy)-1H-pyrazol-5-yl]-5-methoxyphenol

2-[4-(4-tert-butylphenoxy)-1H-pyrazol-5-yl]-5-methoxyphenol (PubChem CID 135594217) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenoxy)-1H-pyrazol-5-yl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenoxy)-1H-pyrazol-5-yl]-5-methoxyphenol
PubChem CID135594217
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-[4-(4-tert-butylphenoxy)-1H-pyrazol-5-yl]-5-methoxyphenol
SMILESCOc1ccc(-c2[nH]ncc2Oc2ccc(C(C)(C)C)cc2)c(O)c1
InChIInChI=1S/C20H22N2O3/c1-20(2,3)13-5-7-14(8-6-13)25-18-12-21-22-19(18)16-10-9-15(24-4)11-17(16)23/h5-12,23H,1-4H3,(H,21,22)
InChIKeyYGCWIXGNJKITHJ-UHFFFAOYSA-N
XLogP4.88
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-2-[4-(2-propan-2-ylphenoxy)-1H-pyrazol-5-yl]phenol
CID 135840464
5-ethoxy-2-(4-phenoxy-1H-pyrazol-5-yl)phenol
CID 764663
5-methoxy-2-[4-(4-methoxyphenyl)-1H-pyrazol-5-yl]phenol
CID 945537
2-[4-(3,5-dimethylphenoxy)-1H-pyrazol-5-yl]-5-ethoxyphenol
CID 135610298
2-[3-hydroxy-4-(4-phenoxy-1H-pyrazol-5-yl)phenoxy]acetic acid
CID 919830
5-[(2-fluorophenyl)methoxy]-2-[4-(2-methoxyphenoxy)-1H-pyrazol-5-yl]phenol
CID 1387328
2-[4-(3-methylphenoxy)-1H-pyrazol-5-yl]-5-(2-methylpropoxy)phenol
CID 135709545
5-[(2,4-dichlorophenyl)methoxy]-2-[4-(4-ethylphenoxy)-1H-pyrazol-5-yl]phenol
CID 135719474
5-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenoxy]-1H-pyrazole
CID 121305761
2-[4-(4-chloro-3,5-dimethylphenoxy)-1H-pyrazol-5-yl]-5-[(2,4-dichlorophenyl)methoxy]phenol
CID 135770022
5-[(2-chlorophenyl)methoxy]-2-[4-(3-methylphenoxy)-1H-pyrazol-5-yl]phenol
CID 135719415
5-[(2,4-dichlorophenyl)methoxy]-2-[4-(2,5-dimethylphenoxy)-1H-pyrazol-5-yl]phenol
CID 135618857

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenoxy)-1H-pyrazol-5-yl]-5-methoxyphenol?
The IUPAC name of 2-[4-(4-tert-butylphenoxy)-1H-pyrazol-5-yl]-5-methoxyphenol (CID 135594217) is 2-[4-(4-tert-butylphenoxy)-1H-pyrazol-5-yl]-5-methoxyphenol.
What is the SMILES notation for 2-[4-(4-tert-butylphenoxy)-1H-pyrazol-5-yl]-5-methoxyphenol?
The canonical SMILES for 2-[4-(4-tert-butylphenoxy)-1H-pyrazol-5-yl]-5-methoxyphenol is COc1ccc(-c2[nH]ncc2Oc2ccc(C(C)(C)C)cc2)c(O)c1.
What is the InChIKey of 2-[4-(4-tert-butylphenoxy)-1H-pyrazol-5-yl]-5-methoxyphenol?
The InChIKey is YGCWIXGNJKITHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-20(2,3)13-5-7-14(8-6-13)25-18-12-21-22-19(18)16-10-9-15(24-4)11-17(16)23/h5-12,23H,1-4H3,(H,21,22).
What are the key properties of 2-[4-(4-tert-butylphenoxy)-1H-pyrazol-5-yl]-5-methoxyphenol?
2-[4-(4-tert-butylphenoxy)-1H-pyrazol-5-yl]-5-methoxyphenol has a molecular weight of 338.41 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenoxy)-1H-pyrazol-5-yl]-5-methoxyphenol is sourced from PubChem (CID 135594217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).