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

C12H14N4O3 — CID 136989640

IUPAC2-[3,5-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid
SMILESCc1nc(-n2nc(C)c(CC(=O)O)c2C)cc(=O)[nH]1
InChIInChI=1S/C12H14N4O3/c1-6-9(4-12(18)19)7(2)16(15-6)10-5-11(17)14-8(3)13-10/h5H,4H2,1-3H3,(H,18,19)(H,13,14,17)
InChIKeyNDUCQVXMJMFFKV-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.51
Rot. Bonds3

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

2-[3,5-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid (PubChem CID 136989640) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid
PubChem CID136989640
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-[3,5-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid
SMILESCc1nc(-n2nc(C)c(CC(=O)O)c2C)cc(=O)[nH]1
InChIInChI=1S/C12H14N4O3/c1-6-9(4-12(18)19)7(2)16(15-6)10-5-11(17)14-8(3)13-10/h5H,4H2,1-3H3,(H,18,19)(H,13,14,17)
InChIKeyNDUCQVXMJMFFKV-UHFFFAOYSA-N
XLogP0.51
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid
CID 137007417
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
4-(3,5-diethylpyrazol-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 136989873
2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 81276261
2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 63871923
2-[3,5-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-4-yl]acetic acid
CID 65273456
2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 79149652
2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573962
4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 137015803
2-[3,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazol-4-yl]acetic acid
CID 65208615

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid (CID 136989640) is 2-[3,5-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid is Cc1nc(-n2nc(C)c(CC(=O)O)c2C)cc(=O)[nH]1.
What is the InChIKey of 2-[3,5-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid?
The InChIKey is NDUCQVXMJMFFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-6-9(4-12(18)19)7(2)16(15-6)10-5-11(17)14-8(3)13-10/h5H,4H2,1-3H3,(H,18,19)(H,13,14,17).
What are the key properties of 2-[3,5-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid has a molecular weight of 262.27 g/mol, XLogP of 0.51, 3 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-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 136989640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).