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

C12H18N4O2 — CID 54998540

IUPAC5-[2-cyanoethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(N(CCC#N)C(C)C)c1C(=O)O
InChIInChI=1S/C12H18N4O2/c1-8(2)16(7-5-6-13)11-10(12(17)18)9(3)14-15(11)4/h8H,5,7H2,1-4H3,(H,17,18)
InChIKeyQPUPWKGQRLUBHR-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.56
Rot. Bonds5

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

5-[2-cyanoethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 54998540) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-[2-cyanoethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-cyanoethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID54998540
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name5-[2-cyanoethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(N(CCC#N)C(C)C)c1C(=O)O
InChIInChI=1S/C12H18N4O2/c1-8(2)16(7-5-6-13)11-10(12(17)18)9(3)14-15(11)4/h8H,5,7H2,1-4H3,(H,17,18)
InChIKeyQPUPWKGQRLUBHR-UHFFFAOYSA-N
XLogP1.56
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyanoethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[2-cyanoethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carboxylic acid (CID 54998540) is 5-[2-cyanoethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-cyanoethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[2-cyanoethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(N(CCC#N)C(C)C)c1C(=O)O.
What is the InChIKey of 5-[2-cyanoethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is QPUPWKGQRLUBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-8(2)16(7-5-6-13)11-10(12(17)18)9(3)14-15(11)4/h8H,5,7H2,1-4H3,(H,17,18).
What are the key properties of 5-[2-cyanoethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carboxylic acid?
5-[2-cyanoethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyanoethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 54998540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).