2-[4-(3,5,5-trimethylhexanoylamino)pyrazol-1-yl]acetic acid

C14H23N3O3 — CID 61018088

IUPAC2-[4-(3,5,5-trimethylhexanoylamino)pyrazol-1-yl]acetic acid
SMILESCC(CC(=O)Nc1cnn(CC(=O)O)c1)CC(C)(C)C
InChIInChI=1S/C14H23N3O3/c1-10(6-14(2,3)4)5-12(18)16-11-7-15-17(8-11)9-13(19)20/h7-8,10H,5-6,9H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyATBZKSWTOMREIU-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.37
Rot. Bonds6

About 2-[4-(3,5,5-trimethylhexanoylamino)pyrazol-1-yl]acetic acid

2-[4-(3,5,5-trimethylhexanoylamino)pyrazol-1-yl]acetic acid (PubChem CID 61018088) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[4-(3,5,5-trimethylhexanoylamino)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,5,5-trimethylhexanoylamino)pyrazol-1-yl]acetic acid
PubChem CID61018088
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-[4-(3,5,5-trimethylhexanoylamino)pyrazol-1-yl]acetic acid
SMILESCC(CC(=O)Nc1cnn(CC(=O)O)c1)CC(C)(C)C
InChIInChI=1S/C14H23N3O3/c1-10(6-14(2,3)4)5-12(18)16-11-7-15-17(8-11)9-13(19)20/h7-8,10H,5-6,9H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyATBZKSWTOMREIU-UHFFFAOYSA-N
XLogP2.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]pyrazol-1-yl]acetic acid
CID 107471894
2-[4-[3-(ethylamino)butanoylamino]pyrazol-1-yl]acetic acid
CID 55121256
2-[4-(propanoylamino)pyrazol-1-yl]acetic acid
CID 61018204
2-[4-[(2-amino-3,3-dimethylbutanoyl)amino]pyrazol-1-yl]acetic acid
CID 76897580
2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 102907100
2-[4-[(3-amino-2-methylbutanoyl)amino]pyrazol-1-yl]acetic acid
CID 113416289
2-[4-(2-acetamidopropanoylamino)pyrazol-1-yl]acetic acid
CID 61018489
2-[5-(3,5,5-trimethylhexanoylamino)-2-pyridinyl]acetic acid
CID 107338804
2-[4-[(2,2-difluoroacetyl)amino]pyrazol-1-yl]acetic acid
CID 103513201
3,5,5-trimethyl-N-(1H-pyrazol-4-yl)hexanamide
CID 43540485
2-[4-[[methyl(2-methylpropyl)carbamoyl]amino]pyrazol-1-yl]acetic acid
CID 61195310
2-[4-(4-aminobutanoylamino)pyrazol-1-yl]acetic acid
CID 61285548

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5,5-trimethylhexanoylamino)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(3,5,5-trimethylhexanoylamino)pyrazol-1-yl]acetic acid (CID 61018088) is 2-[4-(3,5,5-trimethylhexanoylamino)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,5,5-trimethylhexanoylamino)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3,5,5-trimethylhexanoylamino)pyrazol-1-yl]acetic acid is CC(CC(=O)Nc1cnn(CC(=O)O)c1)CC(C)(C)C.
What is the InChIKey of 2-[4-(3,5,5-trimethylhexanoylamino)pyrazol-1-yl]acetic acid?
The InChIKey is ATBZKSWTOMREIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10(6-14(2,3)4)5-12(18)16-11-7-15-17(8-11)9-13(19)20/h7-8,10H,5-6,9H2,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 2-[4-(3,5,5-trimethylhexanoylamino)pyrazol-1-yl]acetic acid?
2-[4-(3,5,5-trimethylhexanoylamino)pyrazol-1-yl]acetic acid has a molecular weight of 281.36 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5,5-trimethylhexanoylamino)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 61018088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).