[(2S)-4-[4-fluoro-2-(1H-pyrazol-5-ylcarbamoyl)phenyl]-3-oxobutan-2-yl] carbamate

C15H15FN4O4 — CID 175527707

IUPAC[(2S)-4-[4-fluoro-2-(1H-pyrazol-5-ylcarbamoyl)phenyl]-3-oxobutan-2-yl] carbamate
SMILESC[C@H](OC(N)=O)C(=O)Cc1ccc(F)cc1C(=O)Nc1ccn[nH]1
InChIInChI=1S/C15H15FN4O4/c1-8(24-15(17)23)12(21)6-9-2-3-10(16)7-11(9)14(22)19-13-4-5-18-20-13/h2-5,7-8H,6H2,1H3,(H2,17,23)(H2,18,19,20,22)/t8-/m0/s1
InChIKeyLFIJLWPEGBBOMI-QMMMGPOBSA-N
MW334.31 g/mol
LogP1.40
Rot. Bonds6

About [(2S)-4-[4-fluoro-2-(1H-pyrazol-5-ylcarbamoyl)phenyl]-3-oxobutan-2-yl] carbamate

[(2S)-4-[4-fluoro-2-(1H-pyrazol-5-ylcarbamoyl)phenyl]-3-oxobutan-2-yl] carbamate (PubChem CID 175527707) has the molecular formula C15H15FN4O4 and a molecular weight of 334.31 g/mol. Its IUPAC name is [(2S)-4-[4-fluoro-2-(1H-pyrazol-5-ylcarbamoyl)phenyl]-3-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-4-[4-fluoro-2-(1H-pyrazol-5-ylcarbamoyl)phenyl]-3-oxobutan-2-yl] carbamate
PubChem CID175527707
Molecular FormulaC15H15FN4O4
Molecular Weight334.31 g/mol
Exact Mass334.11
IUPAC Name[(2S)-4-[4-fluoro-2-(1H-pyrazol-5-ylcarbamoyl)phenyl]-3-oxobutan-2-yl] carbamate
SMILESC[C@H](OC(N)=O)C(=O)Cc1ccc(F)cc1C(=O)Nc1ccn[nH]1
InChIInChI=1S/C15H15FN4O4/c1-8(24-15(17)23)12(21)6-9-2-3-10(16)7-11(9)14(22)19-13-4-5-18-20-13/h2-5,7-8H,6H2,1H3,(H2,17,23)(H2,18,19,20,22)/t8-/m0/s1
InChIKeyLFIJLWPEGBBOMI-QMMMGPOBSA-N
XLogP1.40
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-4-[4-chloro-2-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenyl]-3-oxobutan-2-yl] carbamate
CID 175527598
4-fluoro-2-hydroxy-N-(1H-pyrazol-5-yl)benzamide
CID 103829854
2-methoxy-N-(1H-pyrazol-5-yl)propanamide
CID 115596669
5-amino-2-bromo-4-fluoro-N-(1H-pyrazol-5-yl)benzamide
CID 62815610
2-(aminomethyl)-5-fluorobenzamide;hydrochloride
CID 173145989
2,5-dimethoxy-N-(1H-pyrazol-5-yl)benzamide
CID 61393926
4-N-(1H-pyrazol-5-yl)benzene-1,4-dicarboxamide
CID 61393914
2-propan-2-yloxy-N-(1H-pyrazol-5-yl)acetamide
CID 112687554
2,4-difluoro-6-hydroxy-N-(1H-pyrazol-5-yl)benzamide
CID 47466440
3-bromo-5-fluoro-N-(1H-pyrazol-5-yl)benzamide
CID 61393796
2-fluoro-3-methyl-5-nitro-N-(1H-pyrazol-5-yl)benzamide
CID 107261878
2-(carbamoylamino)-3-methyl-N-(1H-pyrazol-5-yl)pentanamide
CID 61393913

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[4-fluoro-2-(1H-pyrazol-5-ylcarbamoyl)phenyl]-3-oxobutan-2-yl] carbamate?
The IUPAC name of [(2S)-4-[4-fluoro-2-(1H-pyrazol-5-ylcarbamoyl)phenyl]-3-oxobutan-2-yl] carbamate (CID 175527707) is [(2S)-4-[4-fluoro-2-(1H-pyrazol-5-ylcarbamoyl)phenyl]-3-oxobutan-2-yl] carbamate.
What is the SMILES notation for [(2S)-4-[4-fluoro-2-(1H-pyrazol-5-ylcarbamoyl)phenyl]-3-oxobutan-2-yl] carbamate?
The canonical SMILES for [(2S)-4-[4-fluoro-2-(1H-pyrazol-5-ylcarbamoyl)phenyl]-3-oxobutan-2-yl] carbamate is C[C@H](OC(N)=O)C(=O)Cc1ccc(F)cc1C(=O)Nc1ccn[nH]1.
What is the InChIKey of [(2S)-4-[4-fluoro-2-(1H-pyrazol-5-ylcarbamoyl)phenyl]-3-oxobutan-2-yl] carbamate?
The InChIKey is LFIJLWPEGBBOMI-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H15FN4O4/c1-8(24-15(17)23)12(21)6-9-2-3-10(16)7-11(9)14(22)19-13-4-5-18-20-13/h2-5,7-8H,6H2,1H3,(H2,17,23)(H2,18,19,20,22)/t8-/m0/s1.
What are the key properties of [(2S)-4-[4-fluoro-2-(1H-pyrazol-5-ylcarbamoyl)phenyl]-3-oxobutan-2-yl] carbamate?
[(2S)-4-[4-fluoro-2-(1H-pyrazol-5-ylcarbamoyl)phenyl]-3-oxobutan-2-yl] carbamate has a molecular weight of 334.31 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[4-fluoro-2-(1H-pyrazol-5-ylcarbamoyl)phenyl]-3-oxobutan-2-yl] carbamate is sourced from PubChem (CID 175527707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).