1,3-dimethylpyrazole-4-carboxylic acid;ethane

C8H14N2O2 — CID 142969611

IUPAC1,3-dimethylpyrazole-4-carboxylic acid;ethane
SMILESCC.Cc1nn(C)cc1C(=O)O
InChIInChI=1S/C6H8N2O2.C2H6/c1-4-5(6(9)10)3-8(2)7-4;1-2/h3H,1-2H3,(H,9,10);1-2H3
InChIKeyGKEGNXRUHZJFGQ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.45
Rot. Bonds1

About 1,3-dimethylpyrazole-4-carboxylic acid;ethane

1,3-dimethylpyrazole-4-carboxylic acid;ethane (PubChem CID 142969611) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1,3-dimethylpyrazole-4-carboxylic acid;ethane.

Molecular Properties

Compound Name1,3-dimethylpyrazole-4-carboxylic acid;ethane
PubChem CID142969611
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name1,3-dimethylpyrazole-4-carboxylic acid;ethane
SMILESCC.Cc1nn(C)cc1C(=O)O
InChIInChI=1S/C6H8N2O2.C2H6/c1-4-5(6(9)10)3-8(2)7-4;1-2/h3H,1-2H3,(H,9,10);1-2H3
InChIKeyGKEGNXRUHZJFGQ-UHFFFAOYSA-N
XLogP1.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-dimethylpyrazol-4-yl)-2,2-difluoropropan-1-one
CID 130634206
4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid
CID 83091303
methyl 1,3-dimethylpyrazole-4-carboxylate
CID 12654287
2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
CID 19588271
3-methyl-1-octylpyrazole-4-carboxylic acid
CID 14277915
1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one
CID 102802822
(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 103791188
3-carbamoyl-1-methylpyrazole-4-carboxylic acid
CID 19623313
3-formyl-1-methylpyrazole-4-carboxylic acid
CID 57445628
(3,5-dimethylphenyl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802657
N-tert-butyl-1,3-dimethylpyrazole-4-carboxamide
CID 42352825
2-[butan-2-yl-(1,3-dimethylpyrazole-4-carbonyl)amino]acetic acid
CID 113286030

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpyrazole-4-carboxylic acid;ethane?
The IUPAC name of 1,3-dimethylpyrazole-4-carboxylic acid;ethane (CID 142969611) is 1,3-dimethylpyrazole-4-carboxylic acid;ethane.
What is the SMILES notation for 1,3-dimethylpyrazole-4-carboxylic acid;ethane?
The canonical SMILES for 1,3-dimethylpyrazole-4-carboxylic acid;ethane is CC.Cc1nn(C)cc1C(=O)O.
What is the InChIKey of 1,3-dimethylpyrazole-4-carboxylic acid;ethane?
The InChIKey is GKEGNXRUHZJFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.C2H6/c1-4-5(6(9)10)3-8(2)7-4;1-2/h3H,1-2H3,(H,9,10);1-2H3.
What are the key properties of 1,3-dimethylpyrazole-4-carboxylic acid;ethane?
1,3-dimethylpyrazole-4-carboxylic acid;ethane has a molecular weight of 170.21 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpyrazole-4-carboxylic acid;ethane is sourced from PubChem (CID 142969611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).