(4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol

C11H12N2O4 — CID 91517033

IUPAC(4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol
SMILESCc1c(O)c(C(O)(O)O)nn1-c1ccccc1
InChIInChI=1S/C11H12N2O4/c1-7-9(14)10(11(15,16)17)12-13(7)8-5-3-2-4-6-8/h2-6,14-17H,1H3
InChIKeyDOZQVVQDFXLLNB-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.03
Rot. Bonds2

About (4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol

(4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol (PubChem CID 91517033) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is (4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol.

Molecular Properties

Compound Name(4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol
PubChem CID91517033
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name(4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol
SMILESCc1c(O)c(C(O)(O)O)nn1-c1ccccc1
InChIInChI=1S/C11H12N2O4/c1-7-9(14)10(11(15,16)17)12-13(7)8-5-3-2-4-6-8/h2-6,14-17H,1H3
InChIKeyDOZQVVQDFXLLNB-UHFFFAOYSA-N
XLogP-0.03
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,4-ditert-butyl-5-methyl-1-phenylpyrazole
CID 15349956
2-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)-2-methylpropanoic acid
CID 116818938
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]phenol
CID 1478286
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 88773612
5-methyl-3-(4-nitrophenyl)-1-phenylpyrazol-4-ol
CID 15026182
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
5-methyl-1-phenyltriazol-4-ol
CID 15257136
5-methyl-1,3,4-triphenylpyrazole
CID 1202580
(3,5-dimethyl-1-phenylpyrazol-4-yl)-trimethylsilane
CID 130535844
4-methanidyl-3,5-dimethyl-1-phenylpyrazole;yttrium
CID 176877441
4,5-dimethyl-1,3-diphenylpyrazole
CID 13258584
5-methyl-1,3-diphenylpyrazole-4-carboxylate
CID 4739263

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol?
The IUPAC name of (4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol (CID 91517033) is (4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol.
What is the SMILES notation for (4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol?
The canonical SMILES for (4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol is Cc1c(O)c(C(O)(O)O)nn1-c1ccccc1.
What is the InChIKey of (4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol?
The InChIKey is DOZQVVQDFXLLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-7-9(14)10(11(15,16)17)12-13(7)8-5-3-2-4-6-8/h2-6,14-17H,1H3.
What are the key properties of (4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol?
(4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol has a molecular weight of 236.23 g/mol, XLogP of -0.03, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol is sourced from PubChem (CID 91517033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).