4-amino-N,N-bis(cyanomethyl)-1-methylpyrazole-5-carboxamide

C9H10N6O — CID 65356203

IUPAC4-amino-N,N-bis(cyanomethyl)-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(N)c1C(=O)N(CC#N)CC#N
InChIInChI=1S/C9H10N6O/c1-14-8(7(12)6-13-14)9(16)15(4-2-10)5-3-11/h6H,4-5,12H2,1H3
InChIKeyXMXUEWUGWQWBAN-UHFFFAOYSA-N
MW218.22 g/mol
LogP-0.51
Rot. Bonds3

About 4-amino-N,N-bis(cyanomethyl)-1-methylpyrazole-5-carboxamide

4-amino-N,N-bis(cyanomethyl)-1-methylpyrazole-5-carboxamide (PubChem CID 65356203) has the molecular formula C9H10N6O and a molecular weight of 218.22 g/mol. Its IUPAC name is 4-amino-N,N-bis(cyanomethyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N,N-bis(cyanomethyl)-1-methylpyrazole-5-carboxamide
PubChem CID65356203
Molecular FormulaC9H10N6O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name4-amino-N,N-bis(cyanomethyl)-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(N)c1C(=O)N(CC#N)CC#N
InChIInChI=1S/C9H10N6O/c1-14-8(7(12)6-13-14)9(16)15(4-2-10)5-3-11/h6H,4-5,12H2,1H3
InChIKeyXMXUEWUGWQWBAN-UHFFFAOYSA-N
XLogP-0.51
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N,N-bis(cyanomethyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-amino-N,N-bis(cyanomethyl)-1-methylpyrazole-5-carboxamide (CID 65356203) is 4-amino-N,N-bis(cyanomethyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-N,N-bis(cyanomethyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-amino-N,N-bis(cyanomethyl)-1-methylpyrazole-5-carboxamide is Cn1ncc(N)c1C(=O)N(CC#N)CC#N.
What is the InChIKey of 4-amino-N,N-bis(cyanomethyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is XMXUEWUGWQWBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O/c1-14-8(7(12)6-13-14)9(16)15(4-2-10)5-3-11/h6H,4-5,12H2,1H3.
What are the key properties of 4-amino-N,N-bis(cyanomethyl)-1-methylpyrazole-5-carboxamide?
4-amino-N,N-bis(cyanomethyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 218.22 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N,N-bis(cyanomethyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 65356203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).