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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Related Compounds

2-[3,5-dimethyl-1-(2-methylpropyl)-1H-pyrazol-4-yl]acetic acid
CID 7131172
2-(trimethyl-1H-pyrazol-4-yl)acetic acid
CID 16227249
2-(3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl)acetic acid
CID 23005849
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]acetic acid
CID 50948679
(3,5-dimethyl-1H-pyrazol-4-yl){[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]amino}acetic acid
CID 50972058
N~1~-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N~2~-methyl-L-alaninamide
CID 91838299
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid
CID 95207706
4-((2-Aminoethyl)(2-(4-(carboxymethyl)-3,5-dimethyl-1h-pyrazol-1-yl)ethyl)amino)butanoic acid
CID 129852526
4-((2-(t-Butoxycarbonylamino)ethyl)(2-(4-(carboxymethyl)-3,5-dimethyl-1h-pyrazol-1-yl)ethyl)amino)butanoic acid
CID 129852529
2-(1-(2-((2-(t-Butoxycarbonylamino)ethyl)(4-ethoxy-4-oxobutyl)amino)ethyl)-3,5-dimethyl-1h-pyrazol-4-yl)acetic acid
CID 129852536
2-[3,5-Dimethyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]acetic acid
CID 61492616
2-[[2-[1-(Difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 75372632

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).