N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide

C20H21N3O3 — CID 90354062

IUPACN-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
SMILESCOc1cc(C(=O)N[C@@H](C)[C@H](O)c2ccccc2)ccc1-c1cn[nH]c1
InChIInChI=1S/C20H21N3O3/c1-13(19(24)14-6-4-3-5-7-14)23-20(25)15-8-9-17(18(10-15)26-2)16-11-21-22-12-16/h3-13,19,24H,1-2H3,(H,21,22)(H,23,25)/t13-,19-/m0/s1
InChIKeyKIEIVVQNVJKJFB-DJJJIMSYSA-N
MW351.41 g/mol
LogP2.94
Rot. Bonds6

About N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide

N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 90354062) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
PubChem CID90354062
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
SMILESCOc1cc(C(=O)N[C@@H](C)[C@H](O)c2ccccc2)ccc1-c1cn[nH]c1
InChIInChI=1S/C20H21N3O3/c1-13(19(24)14-6-4-3-5-7-14)23-20(25)15-8-9-17(18(10-15)26-2)16-11-21-22-12-16/h3-13,19,24H,1-2H3,(H,21,22)(H,23,25)/t13-,19-/m0/s1
InChIKeyKIEIVVQNVJKJFB-DJJJIMSYSA-N
XLogP2.94
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-N-[(1R)-1-naphthalen-2-ylethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 85469693
3-methoxy-N-(1-naphthalen-2-ylethyl)-4-(1H-pyrazol-4-yl)benzamide
CID 90354155
3-methoxy-N-[(1R)-1-naphthalen-1-ylethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 118663073
N-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662944
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-pyrazolidin-4-ylbenzamide
CID 131635906
3-methylsulfonyl-N-[(1R)-1-phenylethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 118663049
N-[(1S)-1-(2-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 162656129
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662928
3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 85470505
3-(difluoromethoxy)-N-[(1R)-1-(4-methylphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 118668478
N-[(2,6-difluorophenyl)methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662908
N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide (CID 90354062) is N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide is COc1cc(C(=O)N[C@@H](C)[C@H](O)c2ccccc2)ccc1-c1cn[nH]c1.
What is the InChIKey of N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The InChIKey is KIEIVVQNVJKJFB-DJJJIMSYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13(19(24)14-6-4-3-5-7-14)23-20(25)15-8-9-17(18(10-15)26-2)16-11-21-22-12-16/h3-13,19,24H,1-2H3,(H,21,22)(H,23,25)/t13-,19-/m0/s1.
What are the key properties of N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 351.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 90354062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).