tert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate

C17H22FN3O4 — CID 170833493

IUPACtert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cn[nH]c1-c1cccc(F)c1
InChIInChI=1S/C17H22FN3O4/c1-17(2,3)25-16(24)19-9-13(22)15(23)12-8-20-21-14(12)10-5-4-6-11(18)7-10/h4-8,13,15,22-23H,9H2,1-3H3,(H,19,24)(H,20,21)
InChIKeyQFVDJKLIQMQHSD-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.13
Rot. Bonds5

About tert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate (PubChem CID 170833493) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is tert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate
PubChem CID170833493
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Nametert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cn[nH]c1-c1cccc(F)c1
InChIInChI=1S/C17H22FN3O4/c1-17(2,3)25-16(24)19-9-13(22)15(23)12-8-20-21-14(12)10-5-4-6-11(18)7-10/h4-8,13,15,22-23H,9H2,1-3H3,(H,19,24)(H,20,21)
InChIKeyQFVDJKLIQMQHSD-UHFFFAOYSA-N
XLogP2.13
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]acetamide
CID 170831436
4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid
CID 170831798
tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831686
tert-butyl N-[3-(2-fluoro-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831727
2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid
CID 170832396
tert-butyl N-[3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate
CID 170833490
tert-butyl N-[3-(2-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170831836
tert-butyl N-[3-(2,3-dihydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833404
tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate
CID 170831934
tert-butyl N-[2,3-dihydroxy-3-(1H-indazol-5-yl)propyl]carbamate
CID 170832269
tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833188
tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate
CID 170831645

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate (CID 170833493) is tert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1cn[nH]c1-c1cccc(F)c1.
What is the InChIKey of tert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate?
The InChIKey is QFVDJKLIQMQHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-17(2,3)25-16(24)19-9-13(22)15(23)12-8-20-21-14(12)10-5-4-6-11(18)7-10/h4-8,13,15,22-23H,9H2,1-3H3,(H,19,24)(H,20,21).
What are the key properties of tert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate has a molecular weight of 351.38 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170833493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).