methyl 4-[(2S)-4-(1-methylpyrazol-4-yl)-2,5-dihydropyridin-2-yl]benzoate

C17H17N3O2 — CID 175978541

IUPACmethyl 4-[(2S)-4-(1-methylpyrazol-4-yl)-2,5-dihydropyridin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C=C(c3cnn(C)c3)CC=N2)cc1
InChIInChI=1S/C17H17N3O2/c1-20-11-15(10-19-20)14-7-8-18-16(9-14)12-3-5-13(6-4-12)17(21)22-2/h3-6,8-11,16H,7H2,1-2H3/t16-/m0/s1
InChIKeyWVAXJIZMDUGETC-INIZCTEOSA-N
MW295.34 g/mol
LogP2.81
Rot. Bonds3

About methyl 4-[(2S)-4-(1-methylpyrazol-4-yl)-2,5-dihydropyridin-2-yl]benzoate

methyl 4-[(2S)-4-(1-methylpyrazol-4-yl)-2,5-dihydropyridin-2-yl]benzoate (PubChem CID 175978541) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 4-[(2S)-4-(1-methylpyrazol-4-yl)-2,5-dihydropyridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-4-(1-methylpyrazol-4-yl)-2,5-dihydropyridin-2-yl]benzoate
PubChem CID175978541
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Namemethyl 4-[(2S)-4-(1-methylpyrazol-4-yl)-2,5-dihydropyridin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C=C(c3cnn(C)c3)CC=N2)cc1
InChIInChI=1S/C17H17N3O2/c1-20-11-15(10-19-20)14-7-8-18-16(9-14)12-3-5-13(6-4-12)17(21)22-2/h3-6,8-11,16H,7H2,1-2H3/t16-/m0/s1
InChIKeyWVAXJIZMDUGETC-INIZCTEOSA-N
XLogP2.81
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2S)-4-(1-methylpyrazol-4-yl)-2,5-dihydropyridin-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate
CID 175978573
methyl 4-[(2S)-4-pyrazol-1-yl-2,5-dihydropyridin-2-yl]benzoate
CID 175978589
methyl 4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methylcarbamoyl]benzoate
CID 121022509
methyl 3-(1-methylpyrazol-4-yl)quinoline-6-carboxylate
CID 141370295
3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate
CID 162091971
methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate
CID 122156362
methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate
CID 75380538
methyl 2-fluoro-6-(1-methylpyrazol-4-yl)pyridine-4-carboxylate
CID 139447815
methyl 4-[2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethylcarbamoyl]benzoate
CID 155801169
tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate
CID 166087432
methyl 4-(1-methylpyrazol-4-yl)cyclohexa-1,3-dien-5-yne-1-carboxylate
CID 166712670
methyl 4-[[1-methyl-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-6-yl]amino]benzoate
CID 90468210

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-4-(1-methylpyrazol-4-yl)-2,5-dihydropyridin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-4-(1-methylpyrazol-4-yl)-2,5-dihydropyridin-2-yl]benzoate (CID 175978541) is methyl 4-[(2S)-4-(1-methylpyrazol-4-yl)-2,5-dihydropyridin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-4-(1-methylpyrazol-4-yl)-2,5-dihydropyridin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-4-(1-methylpyrazol-4-yl)-2,5-dihydropyridin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2C=C(c3cnn(C)c3)CC=N2)cc1.
What is the InChIKey of methyl 4-[(2S)-4-(1-methylpyrazol-4-yl)-2,5-dihydropyridin-2-yl]benzoate?
The InChIKey is WVAXJIZMDUGETC-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-20-11-15(10-19-20)14-7-8-18-16(9-14)12-3-5-13(6-4-12)17(21)22-2/h3-6,8-11,16H,7H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl 4-[(2S)-4-(1-methylpyrazol-4-yl)-2,5-dihydropyridin-2-yl]benzoate?
methyl 4-[(2S)-4-(1-methylpyrazol-4-yl)-2,5-dihydropyridin-2-yl]benzoate has a molecular weight of 295.34 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-4-(1-methylpyrazol-4-yl)-2,5-dihydropyridin-2-yl]benzoate is sourced from PubChem (CID 175978541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).