sodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide

C28H35N4NaO6 — CID 162134930

IUPACsodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide
SMILESCO.COC(=O)c1ccc(C)c(-c2n[nH]c(C)c2C)c1.Cc1ccc(C(=O)O)cc1-c1n[nH]c(C)c1C.[Na+].[OH-]
InChIInChI=1S/C14H16N2O2.C13H14N2O2.CH4O.Na.H2O/c1-8-5-6-11(14(17)18-4)7-12(8)13-9(2)10(3)15-16-13;1-7-4-5-10(13(16)17)6-11(7)12-8(2)9(3)14-15-12;1-2;;/h5-7H,1-4H3,(H,15,16);4-6H,1-3H3,(H,14,15)(H,16,17);2H,1H3;;1H2/q;;;+1;/p-1
InChIKeyZJDMVFKLHRPVRY-UHFFFAOYSA-M
MW546.60 g/mol
LogP1.92
Rot. Bonds4

About sodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide

sodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide (PubChem CID 162134930) has the molecular formula C28H35N4NaO6 and a molecular weight of 546.60 g/mol. Its IUPAC name is sodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide.

Molecular Properties

Compound Namesodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide
PubChem CID162134930
Molecular FormulaC28H35N4NaO6
Molecular Weight546.60 g/mol
Exact Mass546.25
IUPAC Namesodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide
SMILESCO.COC(=O)c1ccc(C)c(-c2n[nH]c(C)c2C)c1.Cc1ccc(C(=O)O)cc1-c1n[nH]c(C)c1C.[Na+].[OH-]
InChIInChI=1S/C14H16N2O2.C13H14N2O2.CH4O.Na.H2O/c1-8-5-6-11(14(17)18-4)7-12(8)13-9(2)10(3)15-16-13;1-7-4-5-10(13(16)17)6-11(7)12-8(2)9(3)14-15-12;1-2;;/h5-7H,1-4H3,(H,15,16);4-6H,1-3H3,(H,14,15)(H,16,17);2H,1H3;;1H2/q;;;+1;/p-1
InChIKeyZJDMVFKLHRPVRY-UHFFFAOYSA-M
XLogP1.92
TPSA171.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate
CID 155312908
3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid
CID 90022097
methyl 4-methyl-3-[4-methyl-3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]benzoate
CID 118695099
methyl 3-methyl-2H-indazole-6-carboxylate
CID 22387979
methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate
CID 90030357
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
methyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-4-methylbenzoate
CID 60934285
methyl 3-[5,6-bis(dimethylamino)-2-pyridinyl]-4-methylbenzoate
CID 123539706
3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methoxybenzoic acid
CID 82039745
3-(4-methoxy-2-methylphenyl)-4-methylbenzoic acid
CID 81476317
methyl 3-methyl-4-pyridin-2-ylbenzoate
CID 24829012
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724

Frequently Asked Questions

What is the IUPAC name of sodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide?
The IUPAC name of sodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide (CID 162134930) is sodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide.
What is the SMILES notation for sodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide?
The canonical SMILES for sodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide is CO.COC(=O)c1ccc(C)c(-c2n[nH]c(C)c2C)c1.Cc1ccc(C(=O)O)cc1-c1n[nH]c(C)c1C.[Na+].[OH-].
What is the InChIKey of sodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide?
The InChIKey is ZJDMVFKLHRPVRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N2O2.C13H14N2O2.CH4O.Na.H2O/c1-8-5-6-11(14(17)18-4)7-12(8)13-9(2)10(3)15-16-13;1-7-4-5-10(13(16)17)6-11(7)12-8(2)9(3)14-15-12;1-2;;/h5-7H,1-4H3,(H,15,16);4-6H,1-3H3,(H,14,15)(H,16,17);2H,1H3;;1H2/q;;;+1;/p-1.
What are the key properties of sodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide?
sodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide has a molecular weight of 546.60 g/mol, XLogP of 1.92, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide is sourced from PubChem (CID 162134930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).