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

C17H22FN3O4 — CID 170833490

IUPACtert-butyl N-[3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cnn(-c2cccc(F)c2)c1
InChIInChI=1S/C17H22FN3O4/c1-17(2,3)25-16(24)19-9-14(22)15(23)11-8-20-21(10-11)13-6-4-5-12(18)7-13/h4-8,10,14-15,22-23H,9H2,1-3H3,(H,19,24)
InChIKeyVNPNHBMGSVFKCS-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.93
Rot. Bonds5

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

tert-butyl N-[3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate (PubChem CID 170833490) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate
PubChem CID170833490
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Nametert-butyl N-[3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cnn(-c2cccc(F)c2)c1
InChIInChI=1S/C17H22FN3O4/c1-17(2,3)25-16(24)19-9-14(22)15(23)11-8-20-21(10-11)13-6-4-5-12(18)7-13/h4-8,10,14-15,22-23H,9H2,1-3H3,(H,19,24)
InChIKeyVNPNHBMGSVFKCS-UHFFFAOYSA-N
XLogP1.93
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2,3-dihydroxy-3-(1-propylpyrazol-4-yl)propyl]carbamate
CID 170831773
3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropanamide
CID 171869552
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
CID 170832479
tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831686
tert-butyl N-[2,3-dihydroxy-3-(3-morpholin-4-ylphenyl)propyl]carbamate
CID 170832952
tert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate
CID 170833493
tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate
CID 170832983
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
tert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate
CID 169041652
tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate
CID 170831934

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate (CID 170833490) is tert-butyl N-[3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1cnn(-c2cccc(F)c2)c1.
What is the InChIKey of tert-butyl N-[3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate?
The InChIKey is VNPNHBMGSVFKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-17(2,3)25-16(24)19-9-14(22)15(23)11-8-20-21(10-11)13-6-4-5-12(18)7-13/h4-8,10,14-15,22-23H,9H2,1-3H3,(H,19,24).
What are the key properties of tert-butyl N-[3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate has a molecular weight of 351.38 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170833490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).