2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetic acid

C15H16N6O3 — CID 137278919

IUPAC2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetic acid
SMILESCC(C)c1c(-c2cnn(CC(=O)O)c2)nc(-n2ccnc2)[nH]c1=O
InChIInChI=1S/C15H16N6O3/c1-9(2)12-13(10-5-17-21(6-10)7-11(22)23)18-15(19-14(12)24)20-4-3-16-8-20/h3-6,8-9H,7H2,1-2H3,(H,22,23)(H,18,19,24)
InChIKeyOIMXWSPJXSDUTB-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.03
Rot. Bonds5

About 2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetic acid

2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetic acid (PubChem CID 137278919) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetic acid
PubChem CID137278919
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Name2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetic acid
SMILESCC(C)c1c(-c2cnn(CC(=O)O)c2)nc(-n2ccnc2)[nH]c1=O
InChIInChI=1S/C15H16N6O3/c1-9(2)12-13(10-5-17-21(6-10)7-11(22)23)18-15(19-14(12)24)20-4-3-16-8-20/h3-6,8-9H,7H2,1-2H3,(H,22,23)(H,18,19,24)
InChIKeyOIMXWSPJXSDUTB-UHFFFAOYSA-N
XLogP1.03
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetic acid (CID 137278919) is 2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetic acid is CC(C)c1c(-c2cnn(CC(=O)O)c2)nc(-n2ccnc2)[nH]c1=O.
What is the InChIKey of 2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetic acid?
The InChIKey is OIMXWSPJXSDUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3/c1-9(2)12-13(10-5-17-21(6-10)7-11(22)23)18-15(19-14(12)24)20-4-3-16-8-20/h3-6,8-9H,7H2,1-2H3,(H,22,23)(H,18,19,24).
What are the key properties of 2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetic acid?
2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetic acid has a molecular weight of 328.33 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-imidazol-1-yl-6-oxo-5-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 137278919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).