2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

C15H18N4O2 — CID 136590648

IUPAC2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1cnn(C)c1C=Cc1ncc(C(=O)O)c(C(C)C)n1
InChIInChI=1S/C15H18N4O2/c1-9(2)14-11(15(20)21)8-16-13(18-14)6-5-12-10(3)7-17-19(12)4/h5-9H,1-4H3,(H,20,21)
InChIKeyRKYAXCVECOYVJF-UHFFFAOYSA-N
MW286.34 g/mol
LogP2.51
Rot. Bonds4

About 2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 136590648) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID136590648
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1cnn(C)c1C=Cc1ncc(C(=O)O)c(C(C)C)n1
InChIInChI=1S/C15H18N4O2/c1-9(2)14-11(15(20)21)8-16-13(18-14)6-5-12-10(3)7-17-19(12)4/h5-9H,1-4H3,(H,20,21)
InChIKeyRKYAXCVECOYVJF-UHFFFAOYSA-N
XLogP2.51
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 136546650
2-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 75533536
2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 167758971
2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 154742682
(E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enoic acid
CID 130527511
2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 122151264
2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 154744020
2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 62902963
5-formyl-1-methylpyrazole-4-carboxylic acid
CID 82416715
(E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enal
CID 131239814
2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 104790568
2-(4-methyl-3-pyridinyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 114878680

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (CID 136590648) is 2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is Cc1cnn(C)c1C=Cc1ncc(C(=O)O)c(C(C)C)n1.
What is the InChIKey of 2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is RKYAXCVECOYVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-9(2)14-11(15(20)21)8-16-13(18-14)6-5-12-10(3)7-17-19(12)4/h5-9H,1-4H3,(H,20,21).
What are the key properties of 2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 286.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 136590648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).