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

C13H13N3O2 — CID 102462052

IUPACmethyl (3S)-3-cyano-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(C)cc2)[C@H](C#N)C1
InChIInChI=1S/C13H13N3O2/c1-9-3-5-10(6-4-9)16-11(8-14)7-12(15-16)13(17)18-2/h3-6,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyVGUCNAZEKPEMLG-NSHDSACASA-N
MW243.27 g/mol
LogP1.63
Rot. Bonds2

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

methyl (3S)-3-cyano-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 102462052) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is methyl (3S)-3-cyano-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-cyano-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate
PubChem CID102462052
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Namemethyl (3S)-3-cyano-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(C)cc2)[C@H](C#N)C1
InChIInChI=1S/C13H13N3O2/c1-9-3-5-10(6-4-9)16-11(8-14)7-12(15-16)13(17)18-2/h3-6,11H,7H2,1-2H3/t11-/m0/s1
InChIKeyVGUCNAZEKPEMLG-NSHDSACASA-N
XLogP1.63
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate
CID 14085382
methyl (3S)-3-(hydroxymethyl)-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate
CID 102462053
N,2-bis(4-chlorophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxamide
CID 5063416
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
dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate
CID 135064497
ethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate
CID 134871021
3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
CID 101346321
methyl 5-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoxaline-2-carboxylate
CID 11023206
methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate
CID 117022475
ethyl (3R)-3-[(1-cyanocyclobutyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95151583
methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-cyano-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of methyl (3S)-3-cyano-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate (CID 102462052) is methyl (3S)-3-cyano-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for methyl (3S)-3-cyano-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for methyl (3S)-3-cyano-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate is COC(=O)C1=NN(c2ccc(C)cc2)[C@H](C#N)C1.
What is the InChIKey of methyl (3S)-3-cyano-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is VGUCNAZEKPEMLG-NSHDSACASA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-3-5-10(6-4-9)16-11(8-14)7-12(15-16)13(17)18-2/h3-6,11H,7H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (3S)-3-cyano-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate?
methyl (3S)-3-cyano-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 243.27 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-cyano-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 102462052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).