2-[3,5-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid

C14H18N4O3 — CID 137007417

IUPAC2-[3,5-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid
SMILESCc1nn(-c2cc(=O)[nH]c(C(C)C)n2)c(C)c1CC(=O)O
InChIInChI=1S/C14H18N4O3/c1-7(2)14-15-11(6-12(19)16-14)18-9(4)10(5-13(20)21)8(3)17-18/h6-7H,5H2,1-4H3,(H,20,21)(H,15,16,19)
InChIKeyGIWPNKUXRXHTTA-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.32
Rot. Bonds4

About 2-[3,5-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid (PubChem CID 137007417) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid
PubChem CID137007417
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-[3,5-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid
SMILESCc1nn(-c2cc(=O)[nH]c(C(C)C)n2)c(C)c1CC(=O)O
InChIInChI=1S/C14H18N4O3/c1-7(2)14-15-11(6-12(19)16-14)18-9(4)10(5-13(20)21)8(3)17-18/h6-7H,5H2,1-4H3,(H,20,21)(H,15,16,19)
InChIKeyGIWPNKUXRXHTTA-UHFFFAOYSA-N
XLogP1.32
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid
CID 136989640
4-(3,5-dimethylpyrazol-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137008843
2-[3,5-dimethyl-1-(2-methylpyrimidin-4-yl)pyrazol-4-yl]acetic acid
CID 55113103
2-[1-(6-chloropyrazin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 71756922
2-[1-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 82132502
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574094
3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 137015758
2-[4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)oxy]phenyl]acetic acid
CID 114585630
2-[3,5-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-4-yl]acetic acid
CID 65273456
2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 63871923
2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 79149652
4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)morpholine-2-carboxylic acid
CID 137015781

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid (CID 137007417) is 2-[3,5-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid is Cc1nn(-c2cc(=O)[nH]c(C(C)C)n2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid?
The InChIKey is GIWPNKUXRXHTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-7(2)14-15-11(6-12(19)16-14)18-9(4)10(5-13(20)21)8(3)17-18/h6-7H,5H2,1-4H3,(H,20,21)(H,15,16,19).
What are the key properties of 2-[3,5-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid has a molecular weight of 290.32 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 137007417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).