4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid

C9H13N3O3 — CID 16645428

IUPAC4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid
SMILESCc1n[nH]c(C)c1NC(=O)CCC(=O)O
InChIInChI=1S/C9H13N3O3/c1-5-9(6(2)12-11-5)10-7(13)3-4-8(14)15/h3-4H2,1-2H3,(H,10,13)(H,11,12)(H,14,15)
InChIKeyDEIBDFGWJPSLEX-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.83
Rot. Bonds4

About 4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid

4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid (PubChem CID 16645428) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid
PubChem CID16645428
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid
SMILESCc1n[nH]c(C)c1NC(=O)CCC(=O)O
InChIInChI=1S/C9H13N3O3/c1-5-9(6(2)12-11-5)10-7(13)3-4-8(14)15/h3-4H2,1-2H3,(H,10,13)(H,11,12)(H,14,15)
InChIKeyDEIBDFGWJPSLEX-UHFFFAOYSA-N
XLogP0.83
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238065
5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)pentanamide
CID 107908306
3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid
CID 61202435
2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-ethylamino]acetic acid
CID 54900293
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-propan-2-yloxyacetamide
CID 112687011
N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 43546603
N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyrazol-1-ylpropanamide
CID 43546402
4-cyclohexyl-N-(3,5-dimethyl-1H-pyrazol-4-yl)butanamide
CID 43399158
2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]amino]-2-ethylbutanoic acid
CID 79810358
2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79277200
2-cyclobutyl-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 103706885
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914872

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid (CID 16645428) is 4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid is Cc1n[nH]c(C)c1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid?
The InChIKey is DEIBDFGWJPSLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-5-9(6(2)12-11-5)10-7(13)3-4-8(14)15/h3-4H2,1-2H3,(H,10,13)(H,11,12)(H,14,15).
What are the key properties of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid?
4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 16645428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).