1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3-methylpyrrolidine-3-carboxylic acid

C12H16N4O2 — CID 55241904

IUPAC1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(N2CCC(C)(C(=O)O)C2)c1C#N
InChIInChI=1S/C12H16N4O2/c1-8-9(6-13)10(15(3)14-8)16-5-4-12(2,7-16)11(17)18/h4-5,7H2,1-3H3,(H,17,18)
InChIKeyZIDHIBQDIIWGJO-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.90
Rot. Bonds2

About 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3-methylpyrrolidine-3-carboxylic acid

1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 55241904) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID55241904
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(N2CCC(C)(C(=O)O)C2)c1C#N
InChIInChI=1S/C12H16N4O2/c1-8-9(6-13)10(15(3)14-8)16-5-4-12(2,7-16)11(17)18/h4-5,7H2,1-3H3,(H,17,18)
InChIKeyZIDHIBQDIIWGJO-UHFFFAOYSA-N
XLogP0.90
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Cyano-1,3-dimethylpyrazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63758694
1-[[1,4-Dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089963
2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid
CID 55241331
4-[(4-Cyano-1,3-dimethylpyrazol-5-yl)amino]-4-methylpentanoic acid
CID 55241520
2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-(2-methylpropyl)amino]acetic acid
CID 55241714
5-[1-Cyanopropan-2-yl(methyl)amino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 63223210
Methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]propanoate
CID 63756150
2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-methylamino]acetic acid
CID 63756263
3-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-cyclopropylamino]propanoic acid
CID 63756268
2-[1-(4-Cyano-1,3-dimethylpyrazol-5-yl)pyrrolidin-2-yl]acetic acid
CID 63756270
Methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]-2-methylpropanoate
CID 63756327
2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-propan-2-ylamino]acetic acid
CID 63756449

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3-methylpyrrolidine-3-carboxylic acid (CID 55241904) is 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3-methylpyrrolidine-3-carboxylic acid is Cc1nn(C)c(N2CCC(C)(C(=O)O)C2)c1C#N.
What is the InChIKey of 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZIDHIBQDIIWGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8-9(6-13)10(15(3)14-8)16-5-4-12(2,7-16)11(17)18/h4-5,7H2,1-3H3,(H,17,18).
What are the key properties of 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3-methylpyrrolidine-3-carboxylic acid?
1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 248.29 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-1,3-dimethylpyrazol-5-yl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55241904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).