4-[[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-methylpentanoic acid

C13H17BrN4O2S — CID 122059062

IUPAC4-[[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1ncc(Cn2cc(Br)cn2)s1
InChIInChI=1S/C13H17BrN4O2S/c1-13(2,4-3-11(19)20)17-12-15-6-10(21-12)8-18-7-9(14)5-16-18/h5-7H,3-4,8H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyPEXRFKVEIVCNIO-UHFFFAOYSA-N
MW373.28 g/mol
LogP3.21
Rot. Bonds7

About 4-[[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-methylpentanoic acid

4-[[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-methylpentanoic acid (PubChem CID 122059062) has the molecular formula C13H17BrN4O2S and a molecular weight of 373.28 g/mol. Its IUPAC name is 4-[[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-methylpentanoic acid
PubChem CID122059062
Molecular FormulaC13H17BrN4O2S
Molecular Weight373.28 g/mol
Exact Mass372.03
IUPAC Name4-[[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1ncc(Cn2cc(Br)cn2)s1
InChIInChI=1S/C13H17BrN4O2S/c1-13(2,4-3-11(19)20)17-12-15-6-10(21-12)8-18-7-9(14)5-16-18/h5-7H,3-4,8H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyPEXRFKVEIVCNIO-UHFFFAOYSA-N
XLogP3.21
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-methylpentanoic acid (CID 122059062) is 4-[[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)Nc1ncc(Cn2cc(Br)cn2)s1.
What is the InChIKey of 4-[[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-methylpentanoic acid?
The InChIKey is PEXRFKVEIVCNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S/c1-13(2,4-3-11(19)20)17-12-15-6-10(21-12)8-18-7-9(14)5-16-18/h5-7H,3-4,8H2,1-2H3,(H,15,17)(H,19,20).
What are the key properties of 4-[[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-methylpentanoic acid?
4-[[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-methylpentanoic acid has a molecular weight of 373.28 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 122059062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).