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

C16H15N3O2 — CID 175978589

IUPACmethyl 4-[(2S)-4-pyrazol-1-yl-2,5-dihydropyridin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C=C(n3cccn3)CC=N2)cc1
InChIInChI=1S/C16H15N3O2/c1-21-16(20)13-5-3-12(4-6-13)15-11-14(7-9-17-15)19-10-2-8-18-19/h2-6,8-11,15H,7H2,1H3/t15-/m0/s1
InChIKeyNBVVCVMWVKGMPC-HNNXBMFYSA-N
MW281.32 g/mol
LogP2.73
Rot. Bonds3

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

methyl 4-[(2S)-4-pyrazol-1-yl-2,5-dihydropyridin-2-yl]benzoate (PubChem CID 175978589) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl 4-[(2S)-4-pyrazol-1-yl-2,5-dihydropyridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-4-pyrazol-1-yl-2,5-dihydropyridin-2-yl]benzoate
PubChem CID175978589
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Namemethyl 4-[(2S)-4-pyrazol-1-yl-2,5-dihydropyridin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C=C(n3cccn3)CC=N2)cc1
InChIInChI=1S/C16H15N3O2/c1-21-16(20)13-5-3-12(4-6-13)15-11-14(7-9-17-15)19-10-2-8-18-19/h2-6,8-11,15H,7H2,1H3/t15-/m0/s1
InChIKeyNBVVCVMWVKGMPC-HNNXBMFYSA-N
XLogP2.73
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2S)-4-(1-methylpyrazol-4-yl)-2,5-dihydropyridin-2-yl]benzoate
CID 175978541
methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate
CID 175978573
2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid
CID 175559042
methyl 4-[(2-pyrazol-1-ylbenzoyl)amino]benzoate
CID 86991803
methyl 4-[(3R,5R)-5-(pyridine-2-carbonylamino)piperidin-3-yl]benzoate
CID 170979733
methyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate
CID 168638171
methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate
CID 138974808
methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 90495331
methyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate
CID 144877699
methyl 4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzoate
CID 72696305
methyl 4-(2-phenyl-6-pyrazol-1-ylpyrimidin-4-yl)oxybenzoate
CID 47079750
methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate
CID 111864080

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-4-pyrazol-1-yl-2,5-dihydropyridin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-4-pyrazol-1-yl-2,5-dihydropyridin-2-yl]benzoate (CID 175978589) is methyl 4-[(2S)-4-pyrazol-1-yl-2,5-dihydropyridin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-4-pyrazol-1-yl-2,5-dihydropyridin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-4-pyrazol-1-yl-2,5-dihydropyridin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2C=C(n3cccn3)CC=N2)cc1.
What is the InChIKey of methyl 4-[(2S)-4-pyrazol-1-yl-2,5-dihydropyridin-2-yl]benzoate?
The InChIKey is NBVVCVMWVKGMPC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-16(20)13-5-3-12(4-6-13)15-11-14(7-9-17-15)19-10-2-8-18-19/h2-6,8-11,15H,7H2,1H3/t15-/m0/s1.
What are the key properties of methyl 4-[(2S)-4-pyrazol-1-yl-2,5-dihydropyridin-2-yl]benzoate?
methyl 4-[(2S)-4-pyrazol-1-yl-2,5-dihydropyridin-2-yl]benzoate has a molecular weight of 281.32 g/mol, XLogP of 2.73, 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-pyrazol-1-yl-2,5-dihydropyridin-2-yl]benzoate is sourced from PubChem (CID 175978589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).