3-amino-1-methylpyrazole-4,5-dicarbonitrile

C6H5N5 — CID 5231924

IUPAC3-amino-1-methylpyrazole-4,5-dicarbonitrile
SMILESCn1nc(N)c(C#N)c1C#N
InChIInChI=1S/C6H5N5/c1-11-5(3-8)4(2-7)6(9)10-11/h1H3,(H2,9,10)
InChIKeySNXBVRWDSDBZPE-UHFFFAOYSA-N
MW147.14 g/mol
LogP-0.25
Rot. Bonds

About 3-amino-1-methylpyrazole-4,5-dicarbonitrile

3-amino-1-methylpyrazole-4,5-dicarbonitrile (PubChem CID 5231924) has the molecular formula C6H5N5 and a molecular weight of 147.14 g/mol. Its IUPAC name is 3-amino-1-methylpyrazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name3-amino-1-methylpyrazole-4,5-dicarbonitrile
PubChem CID5231924
Molecular FormulaC6H5N5
Molecular Weight147.14 g/mol
Exact Mass147.05
IUPAC Name3-amino-1-methylpyrazole-4,5-dicarbonitrile
SMILESCn1nc(N)c(C#N)c1C#N
InChIInChI=1S/C6H5N5/c1-11-5(3-8)4(2-7)6(9)10-11/h1H3,(H2,9,10)
InChIKeySNXBVRWDSDBZPE-UHFFFAOYSA-N
XLogP-0.25
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.14
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methylpyrazole-4,5-dicarbonitrile?
The IUPAC name of 3-amino-1-methylpyrazole-4,5-dicarbonitrile (CID 5231924) is 3-amino-1-methylpyrazole-4,5-dicarbonitrile.
What is the SMILES notation for 3-amino-1-methylpyrazole-4,5-dicarbonitrile?
The canonical SMILES for 3-amino-1-methylpyrazole-4,5-dicarbonitrile is Cn1nc(N)c(C#N)c1C#N.
What is the InChIKey of 3-amino-1-methylpyrazole-4,5-dicarbonitrile?
The InChIKey is SNXBVRWDSDBZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5/c1-11-5(3-8)4(2-7)6(9)10-11/h1H3,(H2,9,10).
What are the key properties of 3-amino-1-methylpyrazole-4,5-dicarbonitrile?
3-amino-1-methylpyrazole-4,5-dicarbonitrile has a molecular weight of 147.14 g/mol, XLogP of -0.25, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methylpyrazole-4,5-dicarbonitrile is sourced from PubChem (CID 5231924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).