benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate

C20H21N3O4 — CID 171856680

IUPACbenzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate
SMILESO=C(NCC(O)C(O)c1ccc(-n2cccn2)cc1)OCc1ccccc1
InChIInChI=1S/C20H21N3O4/c24-18(13-21-20(26)27-14-15-5-2-1-3-6-15)19(25)16-7-9-17(10-8-16)23-12-4-11-22-23/h1-12,18-19,24-25H,13-14H2,(H,21,26)
InChIKeyYIXAHMFREUFORY-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.19
Rot. Bonds7

About benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate

benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate (PubChem CID 171856680) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate
PubChem CID171856680
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Namebenzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate
SMILESO=C(NCC(O)C(O)c1ccc(-n2cccn2)cc1)OCc1ccccc1
InChIInChI=1S/C20H21N3O4/c24-18(13-21-20(26)27-14-15-5-2-1-3-6-15)19(25)16-7-9-17(10-8-16)23-12-4-11-22-23/h1-12,18-19,24-25H,13-14H2,(H,21,26)
InChIKeyYIXAHMFREUFORY-UHFFFAOYSA-N
XLogP2.19
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855602
benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856317
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855537
benzyl N-[3-(6-hydrazinyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855731
benzyl N-[2,3-dihydroxy-3-(1-methylpyrazol-4-yl)propyl]carbamate
CID 171855323
benzyl N-[3-(4-fluorosulfonylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856238
benzyl N-[2,3-dihydroxy-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propyl]carbamate
CID 171856951
2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid
CID 171856785
benzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate
CID 171856672
benzyl N-[2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propyl]carbamate
CID 171856454
methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
CID 171896348

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate?
The IUPAC name of benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate (CID 171856680) is benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate.
What is the SMILES notation for benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate?
The canonical SMILES for benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate is O=C(NCC(O)C(O)c1ccc(-n2cccn2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate?
The InChIKey is YIXAHMFREUFORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-18(13-21-20(26)27-14-15-5-2-1-3-6-15)19(25)16-7-9-17(10-8-16)23-12-4-11-22-23/h1-12,18-19,24-25H,13-14H2,(H,21,26).
What are the key properties of benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate?
benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate has a molecular weight of 367.41 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate is sourced from PubChem (CID 171856680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).