methyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate

C13H16N2O3 — CID 102462053

IUPACmethyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(C)cc2)[C@H](CO)C1
InChIInChI=1S/C13H16N2O3/c1-9-3-5-10(6-4-9)15-11(8-16)7-12(14-15)13(17)18-2/h3-6,11,16H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyADFNTZNIYNBADS-NSHDSACASA-N
MW248.28 g/mol
LogP1.10
Rot. Bonds3

About methyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate

methyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 102462053) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate
PubChem CID102462053
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(C)cc2)[C@H](CO)C1
InChIInChI=1S/C13H16N2O3/c1-9-3-5-10(6-4-9)15-11(8-16)7-12(14-15)13(17)18-2/h3-6,11,16H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyADFNTZNIYNBADS-NSHDSACASA-N
XLogP1.10
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-cyano-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate
CID 102462052
methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95597362
5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-O-ethyl (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
CID 11176331
3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
CID 101346321
ethyl 2,3-bis(4-chlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 19908446
ethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate
CID 124709359
methyl 5-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoxaline-2-carboxylate
CID 11023206
(2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 55571947
ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate
CID 14085382
methyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
CID 15092816
methyl (3aR,6aR)-5-(4-bromophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6556036
methyl 6-methyl-1-(4-methylphenyl)-2-(nitromethyl)-3,4-dihydro-2H-pyridine-5-carboxylate
CID 102368017

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of methyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate (CID 102462053) is methyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for methyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for methyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate is COC(=O)C1=NN(c2ccc(C)cc2)[C@H](CO)C1.
What is the InChIKey of methyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is ADFNTZNIYNBADS-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-3-5-10(6-4-9)15-11(8-16)7-12(14-15)13(17)18-2/h3-6,11,16H,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate?
methyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 102462053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).