4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]-4-methylpentanoic acid

C17H21FN4O3 — CID 122090403

IUPAC4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1ccnn1Cc1ccc(F)cc1
InChIInChI=1S/C17H21FN4O3/c1-17(2,9-7-15(23)24)21-16(25)20-14-8-10-19-22(14)11-12-3-5-13(18)6-4-12/h3-6,8,10H,7,9,11H2,1-2H3,(H,23,24)(H2,20,21,25)
InChIKeyFXLVEZCYIRYTKZ-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.84
Rot. Bonds7

About 4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]-4-methylpentanoic acid

4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 122090403) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]-4-methylpentanoic acid
PubChem CID122090403
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1ccnn1Cc1ccc(F)cc1
InChIInChI=1S/C17H21FN4O3/c1-17(2,9-7-15(23)24)21-16(25)20-14-8-10-19-22(14)11-12-3-5-13(18)6-4-12/h3-6,8,10H,7,9,11H2,1-2H3,(H,23,24)(H2,20,21,25)
InChIKeyFXLVEZCYIRYTKZ-UHFFFAOYSA-N
XLogP2.84
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]-4-methylpentanoic acid (CID 122090403) is 4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)Nc1ccnn1Cc1ccc(F)cc1.
What is the InChIKey of 4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is FXLVEZCYIRYTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-17(2,9-7-15(23)24)21-16(25)20-14-8-10-19-22(14)11-12-3-5-13(18)6-4-12/h3-6,8,10H,7,9,11H2,1-2H3,(H,23,24)(H2,20,21,25).
What are the key properties of 4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]-4-methylpentanoic acid?
4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 348.38 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122090403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).