N-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide

C21H23N3O4 — CID 118662944

IUPACN-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
SMILESCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CO)ccc1-c1cn[nH]c1
InChIInChI=1S/C21H23N3O4/c1-28-20-10-15(7-8-17(20)16-11-22-23-12-16)21(27)24-18(19(26)13-25)9-14-5-3-2-4-6-14/h2-8,10-12,18-19,25-26H,9,13H2,1H3,(H,22,23)(H,24,27)/t18-,19+/m0/s1
InChIKeyRVLBWZZSHLQKAN-RBUKOAKNSA-N
MW381.43 g/mol
LogP1.78
Rot. Bonds8

About N-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide

N-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 118662944) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
PubChem CID118662944
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
SMILESCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CO)ccc1-c1cn[nH]c1
InChIInChI=1S/C21H23N3O4/c1-28-20-10-15(7-8-17(20)16-11-22-23-12-16)21(27)24-18(19(26)13-25)9-14-5-3-2-4-6-14/h2-8,10-12,18-19,25-26H,9,13H2,1H3,(H,22,23)(H,24,27)/t18-,19+/m0/s1
InChIKeyRVLBWZZSHLQKAN-RBUKOAKNSA-N
XLogP1.78
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 90354062
3-methoxy-N-[(1R)-1-naphthalen-1-ylethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 118663073
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
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662928
N-[(2S,3R)-3,4-dihydroxy-1-phenylbutan-2-yl]benzamide
CID 15293513
3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 85470505
N-[(1S)-1-(2-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 162656129
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662907
N-[[3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662965
N-[(2,6-difluorophenyl)methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662908
N-[(1S,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662921

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of N-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide (CID 118662944) is N-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for N-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide is COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CO)ccc1-c1cn[nH]c1.
What is the InChIKey of N-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The InChIKey is RVLBWZZSHLQKAN-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-28-20-10-15(7-8-17(20)16-11-22-23-12-16)21(27)24-18(19(26)13-25)9-14-5-3-2-4-6-14/h2-8,10-12,18-19,25-26H,9,13H2,1H3,(H,22,23)(H,24,27)/t18-,19+/m0/s1.
What are the key properties of N-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
N-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 381.43 g/mol, XLogP of 1.78, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 118662944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).