2-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3,5-dimethylpyrazol-4-yl]acetic acid

C14H23N3O3 — CID 61294462

IUPAC2-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCC(C)NC(=O)C(C)n1nc(C)c(CC(=O)O)c1C
InChIInChI=1S/C14H23N3O3/c1-6-8(2)15-14(20)11(5)17-10(4)12(7-13(18)19)9(3)16-17/h8,11H,6-7H2,1-5H3,(H,15,20)(H,18,19)
InChIKeyFKJKBCJVJNBCFY-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.60
Rot. Bonds6

About 2-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 61294462) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID61294462
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCC(C)NC(=O)C(C)n1nc(C)c(CC(=O)O)c1C
InChIInChI=1S/C14H23N3O3/c1-6-8(2)15-14(20)11(5)17-10(4)12(7-13(18)19)9(3)16-17/h8,11H,6-7H2,1-5H3,(H,15,20)(H,18,19)
InChIKeyFKJKBCJVJNBCFY-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 61294462) is 2-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3,5-dimethylpyrazol-4-yl]acetic acid is CCC(C)NC(=O)C(C)n1nc(C)c(CC(=O)O)c1C.
What is the InChIKey of 2-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is FKJKBCJVJNBCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-6-8(2)15-14(20)11(5)17-10(4)12(7-13(18)19)9(3)16-17/h8,11H,6-7H2,1-5H3,(H,15,20)(H,18,19).
What are the key properties of 2-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 281.36 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 61294462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).