4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

C17H13N3O2S — CID 725725

IUPAC4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
SMILESCc1[nH]nc(-c2ccc(O)cc2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C17H13N3O2S/c1-9-15(17-18-12-4-2-3-5-14(12)23-17)16(20-19-9)11-7-6-10(21)8-13(11)22/h2-8,21-22H,1H3,(H,19,20)
InChIKeyZINUBXHFNNZJJX-UHFFFAOYSA-N
MW323.38 g/mol
LogP4.07
Rot. Bonds2

About 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol (PubChem CID 725725) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
PubChem CID725725
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
SMILESCc1[nH]nc(-c2ccc(O)cc2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C17H13N3O2S/c1-9-15(17-18-12-4-2-3-5-14(12)23-17)16(20-19-9)11-7-6-10(21)8-13(11)22/h2-8,21-22H,1H3,(H,19,20)
InChIKeyZINUBXHFNNZJJX-UHFFFAOYSA-N
XLogP4.07
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-Benzothiazolyl)-1,3-benzenediol
CID 95746
4-[4-(2-Methyl-thiazol-4-yl)-1H-pyrazol-3-yl]-benzene-1,3-diol
CID 692007
(4E)-4-[4-(1,3-benzothiazol-2-yl)-1,2-dihydropyrazol-3-ylidene]-3-hydroxycyclohexa-2,5-dien-1-one
CID 678269
4-ethyl-5-methoxy-2-[5-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1H-pyrazol-3-yl]phenol
CID 854960
4-(4-Benzothiazol-2-yl-1H-pyrazol-3-yl)-2-methyl-benzene-1,3-diol
CID 936074
4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;oxalic acid
CID 135460563
2-[4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy]acetohydrazide
CID 2129853
2-(4-(benzo[d]thiazol-2-yl)-1H-pyrazol-3-yl)-3,5-dimethylphenol
CID 762527
4-Benzothiazol-2-yl-5-(2,4-dihydroxy-3-methyl-phenyl)-2H-pyrazole-3-carboxylic acid
CID 1280385
4-[4-(2-Methyl-4-thiazolyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-1,3-benzenediol
CID 2384881
4-(4-Benzothiazol-2-yl-5-methyl-1H-pyrazol-3-yl)-6-ethyl-benzene-1,3-diol
CID 1069885
2-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol
CID 986575

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol (CID 725725) is 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol is Cc1[nH]nc(-c2ccc(O)cc2O)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
The InChIKey is ZINUBXHFNNZJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-9-15(17-18-12-4-2-3-5-14(12)23-17)16(20-19-9)11-7-6-10(21)8-13(11)22/h2-8,21-22H,1H3,(H,19,20).
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
4-[4-(1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol has a molecular weight of 323.38 g/mol, XLogP of 4.07, 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-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol is sourced from PubChem (CID 725725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).