3-amino-N-[5-(2-cyanoethylcarbamoyl)-1-methylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide

C13H16N8O2 — CID 70112348

IUPAC3-amino-N-[5-(2-cyanoethylcarbamoyl)-1-methylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(NC(=O)c2cc(N)nn2C)cc1C(=O)NCCC#N
InChIInChI=1S/C13H16N8O2/c1-20-8(6-10(15)18-20)13(23)17-11-7-9(21(2)19-11)12(22)16-5-3-4-14/h6-7H,3,5H2,1-2H3,(H2,15,18)(H,16,22)(H,17,19,23)
InChIKeyMPVMDFUSEHIJGY-UHFFFAOYSA-N
MW316.33 g/mol
LogP-0.37
Rot. Bonds5

About 3-amino-N-[5-(2-cyanoethylcarbamoyl)-1-methylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide

3-amino-N-[5-(2-cyanoethylcarbamoyl)-1-methylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 70112348) has the molecular formula C13H16N8O2 and a molecular weight of 316.33 g/mol. Its IUPAC name is 3-amino-N-[5-(2-cyanoethylcarbamoyl)-1-methylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[5-(2-cyanoethylcarbamoyl)-1-methylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide
PubChem CID70112348
Molecular FormulaC13H16N8O2
Molecular Weight316.33 g/mol
Exact Mass316.14
IUPAC Name3-amino-N-[5-(2-cyanoethylcarbamoyl)-1-methylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(NC(=O)c2cc(N)nn2C)cc1C(=O)NCCC#N
InChIInChI=1S/C13H16N8O2/c1-20-8(6-10(15)18-20)13(23)17-11-7-9(21(2)19-11)12(22)16-5-3-4-14/h6-7H,3,5H2,1-2H3,(H2,15,18)(H,16,22)(H,17,19,23)
InChIKeyMPVMDFUSEHIJGY-UHFFFAOYSA-N
XLogP-0.37
TPSA143.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-(2-cyanoethylcarbamoyl)-1-methylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-amino-N-[5-(2-cyanoethylcarbamoyl)-1-methylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide (CID 70112348) is 3-amino-N-[5-(2-cyanoethylcarbamoyl)-1-methylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[5-(2-cyanoethylcarbamoyl)-1-methylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[5-(2-cyanoethylcarbamoyl)-1-methylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide is Cn1nc(NC(=O)c2cc(N)nn2C)cc1C(=O)NCCC#N.
What is the InChIKey of 3-amino-N-[5-(2-cyanoethylcarbamoyl)-1-methylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is MPVMDFUSEHIJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N8O2/c1-20-8(6-10(15)18-20)13(23)17-11-7-9(21(2)19-11)12(22)16-5-3-4-14/h6-7H,3,5H2,1-2H3,(H2,15,18)(H,16,22)(H,17,19,23).
What are the key properties of 3-amino-N-[5-(2-cyanoethylcarbamoyl)-1-methylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide?
3-amino-N-[5-(2-cyanoethylcarbamoyl)-1-methylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 316.33 g/mol, XLogP of -0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-(2-cyanoethylcarbamoyl)-1-methylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 70112348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).