2-[[2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid

C16H19N3O4 — CID 120581188

IUPAC2-[[2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid
SMILESCc1ccc(-n2[nH]c(C(=O)N(CC(=O)O)C(C)C)cc2=O)cc1
InChIInChI=1S/C16H19N3O4/c1-10(2)18(9-15(21)22)16(23)13-8-14(20)19(17-13)12-6-4-11(3)5-7-12/h4-8,10,17H,9H2,1-3H3,(H,21,22)
InChIKeyOZJMPOCIUAQDPV-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.41
Rot. Bonds5

About 2-[[2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid

2-[[2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid (PubChem CID 120581188) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[[2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid
PubChem CID120581188
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name2-[[2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid
SMILESCc1ccc(-n2[nH]c(C(=O)N(CC(=O)O)C(C)C)cc2=O)cc1
InChIInChI=1S/C16H19N3O4/c1-10(2)18(9-15(21)22)16(23)13-8-14(20)19(17-13)12-6-4-11(3)5-7-12/h4-8,10,17H,9H2,1-3H3,(H,21,22)
InChIKeyOZJMPOCIUAQDPV-UHFFFAOYSA-N
XLogP1.41
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid (CID 120581188) is 2-[[2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid is Cc1ccc(-n2[nH]c(C(=O)N(CC(=O)O)C(C)C)cc2=O)cc1.
What is the InChIKey of 2-[[2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid?
The InChIKey is OZJMPOCIUAQDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-10(2)18(9-15(21)22)16(23)13-8-14(20)19(17-13)12-6-4-11(3)5-7-12/h4-8,10,17H,9H2,1-3H3,(H,21,22).
What are the key properties of 2-[[2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid?
2-[[2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid has a molecular weight of 317.35 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 120581188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).