tert-butyl N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate

C22H24FN3O4S — CID 170765514

IUPACtert-butyl N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(F)cc(-c2cnn(-c3ccc(S(C)(=O)=O)cc3)c2)c1
InChIInChI=1S/C22H24FN3O4S/c1-22(2,3)30-21(27)24-12-15-9-16(11-18(23)10-15)17-13-25-26(14-17)19-5-7-20(8-6-19)31(4,28)29/h5-11,13-14H,12H2,1-4H3,(H,24,27)
InChIKeyRYGFREQRMKBLAQ-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate (PubChem CID 170765514) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate
PubChem CID170765514
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Nametert-butyl N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(F)cc(-c2cnn(-c3ccc(S(C)(=O)=O)cc3)c2)c1
InChIInChI=1S/C22H24FN3O4S/c1-22(2,3)30-21(27)24-12-15-9-16(11-18(23)10-15)17-13-25-26(14-17)19-5-7-20(8-6-19)31(4,28)29/h5-11,13-14H,12H2,1-4H3,(H,24,27)
InChIKeyRYGFREQRMKBLAQ-UHFFFAOYSA-N
XLogP4.11
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[3-fluoro-5-[1-(3-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate
CID 170765792
8-cyclopentyl-N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide
CID 170765671
tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756
6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 5065256
[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 124848654
N-[(4-methylsulfonylphenyl)methyl]-4-(4-pyrimidin-4-ylpyrazol-1-yl)benzamide
CID 4085181
tert-butyl N-[(1S)-1-[3-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]ethyl]carbamate
CID 170765544
tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate
CID 70980523
2-methyl-2-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazol-1-yl]propanoic acid
CID 171364727
tert-butyl N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate
CID 58393262
N-[[3-[1-(4-acetylphenyl)pyrazol-4-yl]-5-fluorophenyl]methyl]-8-cyclopentyl-7H-purine-6-carboxamide
CID 170765515
tert-butyl N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]carbamate
CID 134193569

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate (CID 170765514) is tert-butyl N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(F)cc(-c2cnn(-c3ccc(S(C)(=O)=O)cc3)c2)c1.
What is the InChIKey of tert-butyl N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate?
The InChIKey is RYGFREQRMKBLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-22(2,3)30-21(27)24-12-15-9-16(11-18(23)10-15)17-13-25-26(14-17)19-5-7-20(8-6-19)31(4,28)29/h5-11,13-14H,12H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate has a molecular weight of 445.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 170765514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).