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

C21H23N3O4 — CID 171857301

IUPACbenzyl N-[2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propyl]carbamate
SMILESCc1ccccc1-n1cc(C(O)C(O)CNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C21H23N3O4/c1-15-7-5-6-10-18(15)24-13-17(11-23-24)20(26)19(25)12-22-21(27)28-14-16-8-3-2-4-9-16/h2-11,13,19-20,25-26H,12,14H2,1H3,(H,22,27)
InChIKeyNULYXQNXQMSNPX-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.50
Rot. Bonds7

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

benzyl N-[2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propyl]carbamate (PubChem CID 171857301) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is benzyl N-[2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propyl]carbamate
PubChem CID171857301
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namebenzyl N-[2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propyl]carbamate
SMILESCc1ccccc1-n1cc(C(O)C(O)CNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C21H23N3O4/c1-15-7-5-6-10-18(15)24-13-17(11-23-24)20(26)19(25)12-22-21(27)28-14-16-8-3-2-4-9-16/h2-11,13,19-20,25-26H,12,14H2,1H3,(H,22,27)
InChIKeyNULYXQNXQMSNPX-UHFFFAOYSA-N
XLogP2.50
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[2,3-dihydroxy-3-(1-methylpyrazol-4-yl)propyl]carbamate
CID 171855323
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
ethyl 2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propanoate
CID 171867487
benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate
CID 171855417
benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate
CID 171856680
benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate
CID 171855863
benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171855435
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[3-(3-fluoro-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855464
benzyl N-[3-(2-amino-1,3-benzothiazol-6-yl)-2,3-dihydroxypropyl]carbamate
CID 171856122
benzyl N-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl]carbamate
CID 171857292
benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate
CID 171855314

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propyl]carbamate?
The IUPAC name of benzyl N-[2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propyl]carbamate (CID 171857301) is benzyl N-[2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propyl]carbamate is Cc1ccccc1-n1cc(C(O)C(O)CNC(=O)OCc2ccccc2)cn1.
What is the InChIKey of benzyl N-[2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propyl]carbamate?
The InChIKey is NULYXQNXQMSNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15-7-5-6-10-18(15)24-13-17(11-23-24)20(26)19(25)12-22-21(27)28-14-16-8-3-2-4-9-16/h2-11,13,19-20,25-26H,12,14H2,1H3,(H,22,27).
What are the key properties of benzyl N-[2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propyl]carbamate?
benzyl N-[2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propyl]carbamate has a molecular weight of 381.43 g/mol, XLogP of 2.50, 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-[1-(2-methylphenyl)pyrazol-4-yl]propyl]carbamate is sourced from PubChem (CID 171857301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).