4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol

C18H13F3N2O4 — CID 135949578

IUPAC4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol
SMILESCc1c(O)ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C18H13F3N2O4/c1-8-11(24)4-3-10(16(8)25)15-14(17(23-22-15)18(19,20)21)9-2-5-12-13(6-9)27-7-26-12/h2-6,24-25H,7H2,1H3,(H,22,23)
InChIKeyYDJTVKBKVACOIA-UHFFFAOYSA-N
MW378.31 g/mol
LogP4.21
Rot. Bonds2

About 4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol

4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol (PubChem CID 135949578) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol
PubChem CID135949578
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol
SMILESCc1c(O)ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C18H13F3N2O4/c1-8-11(24)4-3-10(16(8)25)15-14(17(23-22-15)18(19,20)21)9-2-5-12-13(6-9)27-7-26-12/h2-6,24-25H,7H2,1H3,(H,22,23)
InChIKeyYDJTVKBKVACOIA-UHFFFAOYSA-N
XLogP4.21
TPSA87.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(trifluoromethyl)-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzonitrile
CID 155550977
6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol
CID 171976984
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol
CID 143852727
2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-methoxyphenol
CID 1416432
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol
CID 984001
4-(1,3-benzodioxol-5-yl)-3-methylphenol
CID 54078563
2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid
CID 4184413
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
2-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2-fluorophenyl)methoxy]phenol
CID 135652185
3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid
CID 89198898
5-[(4-chlorophenyl)methoxy]-2-[4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183413
2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol
CID 10336510

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol (CID 135949578) is 4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol is Cc1c(O)ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc3c(c2)OCO3)c1O.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol?
The InChIKey is YDJTVKBKVACOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c1-8-11(24)4-3-10(16(8)25)15-14(17(23-22-15)18(19,20)21)9-2-5-12-13(6-9)27-7-26-12/h2-6,24-25H,7H2,1H3,(H,22,23).
What are the key properties of 4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol?
4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol has a molecular weight of 378.31 g/mol, XLogP of 4.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol is sourced from PubChem (CID 135949578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).