1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone

C16H15N3O2 — CID 7220051

IUPAC1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccncc2)C[C@H]1c1ccccc1O
InChIInChI=1S/C16H15N3O2/c1-11(20)19-15(13-4-2-3-5-16(13)21)10-14(18-19)12-6-8-17-9-7-12/h2-9,15,21H,10H2,1H3/t15-/m0/s1
InChIKeyZVMKQMLHAWOEAX-HNNXBMFYSA-N
MW281.31 g/mol
LogP2.48
Rot. Bonds2

About 1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone

1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 7220051) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID7220051
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccncc2)C[C@H]1c1ccccc1O
InChIInChI=1S/C16H15N3O2/c1-11(20)19-15(13-4-2-3-5-16(13)21)10-14(18-19)12-6-8-17-9-7-12/h2-9,15,21H,10H2,1H3/t15-/m0/s1
InChIKeyZVMKQMLHAWOEAX-HNNXBMFYSA-N
XLogP2.48
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172755
1-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 2975411
1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 86820212
1-[(3S)-5-(2-hydroxyphenyl)-3-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 137122914
1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 901843
1-[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7172762
2,2,2-trifluoro-1-[(3S)-3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 8007184
N-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 16801179
[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 7172770
[4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
CID 155557875
N-[2-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 119053191
4-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 96563642

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 7220051) is 1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccncc2)C[C@H]1c1ccccc1O.
What is the InChIKey of 1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is ZVMKQMLHAWOEAX-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11(20)19-15(13-4-2-3-5-16(13)21)10-14(18-19)12-6-8-17-9-7-12/h2-9,15,21H,10H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 281.31 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 7220051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).