5-[1-cyanopropan-2-yl(methyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid

C11H16N4O2 — CID 63223210

IUPAC5-[1-cyanopropan-2-yl(methyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(N(C)C(C)CC#N)c1C(=O)O
InChIInChI=1S/C11H16N4O2/c1-7(5-6-12)14(3)10-9(11(16)17)8(2)13-15(10)4/h7H,5H2,1-4H3,(H,16,17)
InChIKeyOJBUSAXLDNBXGY-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.17
Rot. Bonds4

About 5-[1-cyanopropan-2-yl(methyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid

5-[1-cyanopropan-2-yl(methyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 63223210) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-[1-cyanopropan-2-yl(methyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-cyanopropan-2-yl(methyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID63223210
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name5-[1-cyanopropan-2-yl(methyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(N(C)C(C)CC#N)c1C(=O)O
InChIInChI=1S/C11H16N4O2/c1-7(5-6-12)14(3)10-9(11(16)17)8(2)13-15(10)4/h7H,5H2,1-4H3,(H,16,17)
InChIKeyOJBUSAXLDNBXGY-UHFFFAOYSA-N
XLogP1.17
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-cyanopropan-2-yl(methyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[1-cyanopropan-2-yl(methyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid (CID 63223210) is 5-[1-cyanopropan-2-yl(methyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-cyanopropan-2-yl(methyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[1-cyanopropan-2-yl(methyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(N(C)C(C)CC#N)c1C(=O)O.
What is the InChIKey of 5-[1-cyanopropan-2-yl(methyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is OJBUSAXLDNBXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-7(5-6-12)14(3)10-9(11(16)17)8(2)13-15(10)4/h7H,5H2,1-4H3,(H,16,17).
What are the key properties of 5-[1-cyanopropan-2-yl(methyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid?
5-[1-cyanopropan-2-yl(methyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-cyanopropan-2-yl(methyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63223210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).