2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3,4,5-trimethylpyrazol-1-yl)propanoylamino]acetic acid

C16H23N5O3 — CID 50972058

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3,4,5-trimethylpyrazol-1-yl)propanoylamino]acetic acid
SMILESCc1nn(CCC(=O)NC(C(=O)O)c2c(C)n[nH]c2C)c(C)c1C
InChIInChI=1S/C16H23N5O3/c1-8-9(2)20-21(12(8)5)7-6-13(22)17-15(16(23)24)14-10(3)18-19-11(14)4/h15H,6-7H2,1-5H3,(H,17,22)(H,18,19)(H,23,24)
InChIKeyYKLUQCILOMUZDD-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.48
Rot. Bonds6

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3,4,5-trimethylpyrazol-1-yl)propanoylamino]acetic acid

2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3,4,5-trimethylpyrazol-1-yl)propanoylamino]acetic acid (PubChem CID 50972058) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3,4,5-trimethylpyrazol-1-yl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3,4,5-trimethylpyrazol-1-yl)propanoylamino]acetic acid
PubChem CID50972058
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3,4,5-trimethylpyrazol-1-yl)propanoylamino]acetic acid
SMILESCc1nn(CCC(=O)NC(C(=O)O)c2c(C)n[nH]c2C)c(C)c1C
InChIInChI=1S/C16H23N5O3/c1-8-9(2)20-21(12(8)5)7-6-13(22)17-15(16(23)24)14-10(3)18-19-11(14)4/h15H,6-7H2,1-5H3,(H,17,22)(H,18,19)(H,23,24)
InChIKeyYKLUQCILOMUZDD-UHFFFAOYSA-N
XLogP1.48
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3,4,5-trimethylpyrazol-1-yl)propanoylamino]acetic acid?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3,4,5-trimethylpyrazol-1-yl)propanoylamino]acetic acid (CID 50972058) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3,4,5-trimethylpyrazol-1-yl)propanoylamino]acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3,4,5-trimethylpyrazol-1-yl)propanoylamino]acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3,4,5-trimethylpyrazol-1-yl)propanoylamino]acetic acid is Cc1nn(CCC(=O)NC(C(=O)O)c2c(C)n[nH]c2C)c(C)c1C.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3,4,5-trimethylpyrazol-1-yl)propanoylamino]acetic acid?
The InChIKey is YKLUQCILOMUZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-8-9(2)20-21(12(8)5)7-6-13(22)17-15(16(23)24)14-10(3)18-19-11(14)4/h15H,6-7H2,1-5H3,(H,17,22)(H,18,19)(H,23,24).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3,4,5-trimethylpyrazol-1-yl)propanoylamino]acetic acid?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3,4,5-trimethylpyrazol-1-yl)propanoylamino]acetic acid has a molecular weight of 333.39 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3,4,5-trimethylpyrazol-1-yl)propanoylamino]acetic acid is sourced from PubChem (CID 50972058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).