2,2-diethyl-4-[(1-ethylpyrazol-3-yl)amino]-4-oxobutanoic acid

C13H21N3O3 — CID 114250817

IUPAC2,2-diethyl-4-[(1-ethylpyrazol-3-yl)amino]-4-oxobutanoic acid
SMILESCCn1ccc(NC(=O)CC(CC)(CC)C(=O)O)n1
InChIInChI=1S/C13H21N3O3/c1-4-13(5-2,12(18)19)9-11(17)14-10-7-8-16(6-3)15-10/h7-8H,4-6,9H2,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyVTQZOXZISXZBFF-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.12
Rot. Bonds7

About 2,2-diethyl-4-[(1-ethylpyrazol-3-yl)amino]-4-oxobutanoic acid

2,2-diethyl-4-[(1-ethylpyrazol-3-yl)amino]-4-oxobutanoic acid (PubChem CID 114250817) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2,2-diethyl-4-[(1-ethylpyrazol-3-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[(1-ethylpyrazol-3-yl)amino]-4-oxobutanoic acid
PubChem CID114250817
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2,2-diethyl-4-[(1-ethylpyrazol-3-yl)amino]-4-oxobutanoic acid
SMILESCCn1ccc(NC(=O)CC(CC)(CC)C(=O)O)n1
InChIInChI=1S/C13H21N3O3/c1-4-13(5-2,12(18)19)9-11(17)14-10-7-8-16(6-3)15-10/h7-8H,4-6,9H2,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyVTQZOXZISXZBFF-UHFFFAOYSA-N
XLogP2.12
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-ethylpyrazol-3-yl)carbamoylamino]-3-methylbutanoic acid
CID 114251038
2-[(1-ethylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114251102
6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 19620237
N-(1-ethylpyrazol-3-yl)-2-sulfanylbutanamide
CID 130927400
2-[3-(butanoylamino)pyrazol-1-yl]acetic acid
CID 119230770
N-(1-ethylpyrazol-3-yl)-2-piperidin-4-ylacetamide
CID 66510151
N-(1-ethylpyrazol-3-yl)-2,3-dihydroxybenzamide
CID 114251339
N-(1-ethylpyrazol-3-yl)-4-(methylamino)benzamide
CID 114252349
N-(1-ethylpyrazol-3-yl)pyridine-2-carboxamide
CID 35286531
1-cyano-N-(1-ethylpyrazol-3-yl)cyclopentane-1-carboxamide
CID 114251204
2,6-dichloro-N-(1-ethylpyrazol-3-yl)pyridine-4-carboxamide
CID 114251518
2,2-diethyl-4-[(2-methyl-3-pyridinyl)amino]-4-oxobutanoic acid
CID 79041968

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[(1-ethylpyrazol-3-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[(1-ethylpyrazol-3-yl)amino]-4-oxobutanoic acid (CID 114250817) is 2,2-diethyl-4-[(1-ethylpyrazol-3-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[(1-ethylpyrazol-3-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[(1-ethylpyrazol-3-yl)amino]-4-oxobutanoic acid is CCn1ccc(NC(=O)CC(CC)(CC)C(=O)O)n1.
What is the InChIKey of 2,2-diethyl-4-[(1-ethylpyrazol-3-yl)amino]-4-oxobutanoic acid?
The InChIKey is VTQZOXZISXZBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-13(5-2,12(18)19)9-11(17)14-10-7-8-16(6-3)15-10/h7-8H,4-6,9H2,1-3H3,(H,18,19)(H,14,15,17).
What are the key properties of 2,2-diethyl-4-[(1-ethylpyrazol-3-yl)amino]-4-oxobutanoic acid?
2,2-diethyl-4-[(1-ethylpyrazol-3-yl)amino]-4-oxobutanoic acid has a molecular weight of 267.33 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[(1-ethylpyrazol-3-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 114250817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).