N-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide

C20H25N3O4 — CID 131636065

IUPACN-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide
SMILESCOc1cc(C(=O)N[C@@H](c2ccccc2)[C@H](O)CO)ccc1C1CNNC1
InChIInChI=1S/C20H25N3O4/c1-27-18-9-14(7-8-16(18)15-10-21-22-11-15)20(26)23-19(17(25)12-24)13-5-3-2-4-6-13/h2-9,15,17,19,21-22,24-25H,10-12H2,1H3,(H,23,26)/t17-,19+/m1/s1
InChIKeyJUEKMNCDXGMMLY-MJGOQNOKSA-N
MW371.44 g/mol
LogP0.71
Rot. Bonds7

About N-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide

N-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide (PubChem CID 131636065) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide
PubChem CID131636065
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC NameN-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide
SMILESCOc1cc(C(=O)N[C@@H](c2ccccc2)[C@H](O)CO)ccc1C1CNNC1
InChIInChI=1S/C20H25N3O4/c1-27-18-9-14(7-8-16(18)15-10-21-22-11-15)20(26)23-19(17(25)12-24)13-5-3-2-4-6-13/h2-9,15,17,19,21-22,24-25H,10-12H2,1H3,(H,23,26)/t17-,19+/m1/s1
InChIKeyJUEKMNCDXGMMLY-MJGOQNOKSA-N
XLogP0.71
TPSA102.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide
CID 131635924
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-pyrazolidin-4-ylbenzamide
CID 131635906
N-(2-amino-1-phenylethyl)-3-methoxy-4-pyrazolidin-4-ylbenzamide
CID 131635882
N-[1-(2,6-difluorophenyl)ethyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide
CID 131636002
N-(2,3-dihydroxy-1-phenylpropyl)benzamide
CID 14650575
3-(1-hydroxypropyl)-N-(1-phenylethyl)-4-pyrazolidin-4-ylbenzamide
CID 131636104
N-[(3-fluorophenyl)methyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide
CID 131635886
3-methoxy-N-[[3-[(1-methylcyclopropyl)carbamoyl]phenyl]methyl]-4-pyrazolidin-4-ylbenzamide
CID 131635934
4-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxybenzamide
CID 103945331
N-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662944
3-bromo-N-(2-hydroxy-1-phenylethyl)-4-methoxybenzamide
CID 63182178
3-methoxy-4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 26009148

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide?
The IUPAC name of N-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide (CID 131636065) is N-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide.
What is the SMILES notation for N-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide?
The canonical SMILES for N-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide is COc1cc(C(=O)N[C@@H](c2ccccc2)[C@H](O)CO)ccc1C1CNNC1.
What is the InChIKey of N-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide?
The InChIKey is JUEKMNCDXGMMLY-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-27-18-9-14(7-8-16(18)15-10-21-22-11-15)20(26)23-19(17(25)12-24)13-5-3-2-4-6-13/h2-9,15,17,19,21-22,24-25H,10-12H2,1H3,(H,23,26)/t17-,19+/m1/s1.
What are the key properties of N-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide?
N-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide has a molecular weight of 371.44 g/mol, XLogP of 0.71, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]-3-methoxy-4-pyrazolidin-4-ylbenzamide is sourced from PubChem (CID 131636065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).