[4-fluoro-1-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl] carbamate

C21H19FN4O5S — CID 175108205

IUPAC[4-fluoro-1-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl] carbamate
SMILESCS(=O)(=O)NC(=O)C1(c2ccc(-c3ccc(-n4ncc(F)c4OC(N)=O)cc3)cc2)CC1
InChIInChI=1S/C21H19FN4O5S/c1-32(29,30)25-19(27)21(10-11-21)15-6-2-13(3-7-15)14-4-8-16(9-5-14)26-18(31-20(23)28)17(22)12-24-26/h2-9,12H,10-11H2,1H3,(H2,23,28)(H,25,27)
InChIKeyNCKMLEURMDPHTG-UHFFFAOYSA-N
MW458.47 g/mol
LogP2.24
Rot. Bonds6

About [4-fluoro-1-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl] carbamate

[4-fluoro-1-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl] carbamate (PubChem CID 175108205) has the molecular formula C21H19FN4O5S and a molecular weight of 458.47 g/mol. Its IUPAC name is [4-fluoro-1-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl] carbamate.

Molecular Properties

Compound Name[4-fluoro-1-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl] carbamate
PubChem CID175108205
Molecular FormulaC21H19FN4O5S
Molecular Weight458.47 g/mol
Exact Mass458.11
IUPAC Name[4-fluoro-1-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl] carbamate
SMILESCS(=O)(=O)NC(=O)C1(c2ccc(-c3ccc(-n4ncc(F)c4OC(N)=O)cc3)cc2)CC1
InChIInChI=1S/C21H19FN4O5S/c1-32(29,30)25-19(27)21(10-11-21)15-6-2-13(3-7-15)14-4-8-16(9-5-14)26-18(31-20(23)28)17(22)12-24-26/h2-9,12H,10-11H2,1H3,(H2,23,28)(H,25,27)
InChIKeyNCKMLEURMDPHTG-UHFFFAOYSA-N
XLogP2.24
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[4-[4-(1-carbamoylcyclopropyl)phenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate
CID 175104777
[1-[4-[4-[1-(cyanocarbamoyl)cyclopropyl]-2-fluorophenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate
CID 172864032
[5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamic acid
CID 118060148
[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[3-methyl-5-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamate
CID 71457481
1-[4-[4-[5-(1-phenylethoxycarbonylamino)tetrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265955
N-[[1-(4-fluorophenyl)-5-methyl-4H-indazol-5-yl]methyl]-1-phenylcyclopropane-1-carboxamide
CID 66919657
[(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate
CID 155784047
1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 150164925
1-[4-[4-[5-[2-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 175106870
1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 90401425
(4-methyl-3-methylsulfonyl-1-phenylpyrazol-5-yl) carbamate
CID 175092021
1-(4-aminophenyl)-N-propan-2-ylsulfonylcyclopropane-1-carboxamide
CID 103308179

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-1-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl] carbamate?
The IUPAC name of [4-fluoro-1-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl] carbamate (CID 175108205) is [4-fluoro-1-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl] carbamate.
What is the SMILES notation for [4-fluoro-1-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl] carbamate?
The canonical SMILES for [4-fluoro-1-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl] carbamate is CS(=O)(=O)NC(=O)C1(c2ccc(-c3ccc(-n4ncc(F)c4OC(N)=O)cc3)cc2)CC1.
What is the InChIKey of [4-fluoro-1-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl] carbamate?
The InChIKey is NCKMLEURMDPHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O5S/c1-32(29,30)25-19(27)21(10-11-21)15-6-2-13(3-7-15)14-4-8-16(9-5-14)26-18(31-20(23)28)17(22)12-24-26/h2-9,12H,10-11H2,1H3,(H2,23,28)(H,25,27).
What are the key properties of [4-fluoro-1-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl] carbamate?
[4-fluoro-1-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl] carbamate has a molecular weight of 458.47 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl] carbamate is sourced from PubChem (CID 175108205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).