3,5-diethyl-1-pyrimidin-4-ylpyrazole-4-carboxylic acid

C12H14N4O2 — CID 107430910

IUPAC3,5-diethyl-1-pyrimidin-4-ylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2ccncn2)c(CC)c1C(=O)O
InChIInChI=1S/C12H14N4O2/c1-3-8-11(12(17)18)9(4-2)16(15-8)10-5-6-13-7-14-10/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyOMKQEYMXUMSJDU-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.49
Rot. Bonds4

About 3,5-diethyl-1-pyrimidin-4-ylpyrazole-4-carboxylic acid

3,5-diethyl-1-pyrimidin-4-ylpyrazole-4-carboxylic acid (PubChem CID 107430910) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3,5-diethyl-1-pyrimidin-4-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-diethyl-1-pyrimidin-4-ylpyrazole-4-carboxylic acid
PubChem CID107430910
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3,5-diethyl-1-pyrimidin-4-ylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2ccncn2)c(CC)c1C(=O)O
InChIInChI=1S/C12H14N4O2/c1-3-8-11(12(17)18)9(4-2)16(15-8)10-5-6-13-7-14-10/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyOMKQEYMXUMSJDU-UHFFFAOYSA-N
XLogP1.49
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
CID 107430889
1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid
CID 107430854
5-chloro-1-pyrimidin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 79823184
2-(3,5-diethyl-1-pyridin-4-ylpyrazol-4-yl)acetic acid
CID 79218684
methyl 5-amino-3-(diethylamino)-1-pyrimidin-4-ylpyrazole-4-carboxylate
CID 102809192
1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid
CID 107430899
3-pyrimidin-4-yltriazole-4-carboxylic acid
CID 96624805
5-ethyl-3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 67119556
5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 55158417
4-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 58781566
3-ethyl-1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 20982416
1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid
CID 3273995

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-1-pyrimidin-4-ylpyrazole-4-carboxylic acid?
The IUPAC name of 3,5-diethyl-1-pyrimidin-4-ylpyrazole-4-carboxylic acid (CID 107430910) is 3,5-diethyl-1-pyrimidin-4-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-diethyl-1-pyrimidin-4-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-diethyl-1-pyrimidin-4-ylpyrazole-4-carboxylic acid is CCc1nn(-c2ccncn2)c(CC)c1C(=O)O.
What is the InChIKey of 3,5-diethyl-1-pyrimidin-4-ylpyrazole-4-carboxylic acid?
The InChIKey is OMKQEYMXUMSJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-3-8-11(12(17)18)9(4-2)16(15-8)10-5-6-13-7-14-10/h5-7H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 3,5-diethyl-1-pyrimidin-4-ylpyrazole-4-carboxylic acid?
3,5-diethyl-1-pyrimidin-4-ylpyrazole-4-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-1-pyrimidin-4-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 107430910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).