methyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate

C20H20N2O3 — CID 118468338

IUPACmethyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate
SMILESCOC(=O)c1cc(Cc2ccc(-n3cccn3)cc2)c(C)c(C)c1O
InChIInChI=1S/C20H20N2O3/c1-13-14(2)19(23)18(20(24)25-3)12-16(13)11-15-5-7-17(8-6-15)22-10-4-9-21-22/h4-10,12,23H,11H2,1-3H3
InChIKeyPZMSWPPCEUPQRI-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.57
Rot. Bonds4

About methyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate

methyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate (PubChem CID 118468338) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate
PubChem CID118468338
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate
SMILESCOC(=O)c1cc(Cc2ccc(-n3cccn3)cc2)c(C)c(C)c1O
InChIInChI=1S/C20H20N2O3/c1-13-14(2)19(23)18(20(24)25-3)12-16(13)11-15-5-7-17(8-6-15)22-10-4-9-21-22/h4-10,12,23H,11H2,1-3H3
InChIKeyPZMSWPPCEUPQRI-UHFFFAOYSA-N
XLogP3.57
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid
CID 137404588
methyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate
CID 118468333
3-fluoro-N-(2-hydroxycyclohexyl)-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 137404593
N-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide
CID 155125028
2-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 137404570
methyl 3-benzyl-2-hydroxy-5-methylbenzoate
CID 11858624
2,3-dimethyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 41412698
N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017457
N-(2-methoxyethoxy)-1-(4-pyrazol-1-ylphenyl)methanamine
CID 82714540
methyl 2-nitro-5-pyrazol-1-ylbenzoate
CID 58565081
6-chloro-4-[(4-pyrazol-1-ylphenyl)methyl]pyridin-3-ol
CID 125491841
3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one
CID 135309424

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate?
The IUPAC name of methyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate (CID 118468338) is methyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate is COC(=O)c1cc(Cc2ccc(-n3cccn3)cc2)c(C)c(C)c1O.
What is the InChIKey of methyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate?
The InChIKey is PZMSWPPCEUPQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13-14(2)19(23)18(20(24)25-3)12-16(13)11-15-5-7-17(8-6-15)22-10-4-9-21-22/h4-10,12,23H,11H2,1-3H3.
What are the key properties of methyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate?
methyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate has a molecular weight of 336.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate is sourced from PubChem (CID 118468338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).