4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid

C12H18BrN3O2 — CID 64705445

IUPAC4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid
SMILESCC(CC(C)(NC1CC1)C(=O)O)n1cc(Br)cn1
InChIInChI=1S/C12H18BrN3O2/c1-8(16-7-9(13)6-14-16)5-12(2,11(17)18)15-10-3-4-10/h6-8,10,15H,3-5H2,1-2H3,(H,17,18)
InChIKeyJSHGDAZSJHTIIE-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.19
Rot. Bonds6

About 4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid

4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid (PubChem CID 64705445) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid
PubChem CID64705445
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid
SMILESCC(CC(C)(NC1CC1)C(=O)O)n1cc(Br)cn1
InChIInChI=1S/C12H18BrN3O2/c1-8(16-7-9(13)6-14-16)5-12(2,11(17)18)15-10-3-4-10/h6-8,10,15H,3-5H2,1-2H3,(H,17,18)
InChIKeyJSHGDAZSJHTIIE-UHFFFAOYSA-N
XLogP2.19
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-chloropyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoate
CID 64705271
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid
CID 64708762
2-(cyclopropylamino)-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)pentanoic acid
CID 64710184
4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64703087
2-(4-bromopyrazol-1-yl)-N-cyclopropylbutanamide
CID 19549741
2-(cyclopropylamino)-2-methyl-4-(4-methylpyrazol-1-yl)pentanenitrile
CID 64726150
2-(cyclopropylamino)-2-methyl-4-methylsulfanylpentanoic acid
CID 64710146
2-(4-bromopyrazol-1-yl)-N-cyclooctylpropanamide
CID 154834581
2-(cyclopropylamino)-2-methyl-4-(1,3-oxazol-2-ylsulfanyl)pentanoic acid
CID 106924844
4-bromo-1-[(2S)-butan-2-yl]pyrazole
CID 51892128
2-cyclopropyl-2-(cyclopropylamino)propanoic acid
CID 43754464
2-(cyclopropylamino)-4-[1-cyclopropylethyl(methyl)amino]-2-methylpentanoic acid
CID 64710762

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid?
The IUPAC name of 4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid (CID 64705445) is 4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid.
What is the SMILES notation for 4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid?
The canonical SMILES for 4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid is CC(CC(C)(NC1CC1)C(=O)O)n1cc(Br)cn1.
What is the InChIKey of 4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid?
The InChIKey is JSHGDAZSJHTIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-8(16-7-9(13)6-14-16)5-12(2,11(17)18)15-10-3-4-10/h6-8,10,15H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid?
4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid has a molecular weight of 316.20 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromopyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoic acid is sourced from PubChem (CID 64705445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).