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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Related Compounds

4-amino-N-(2-cyanopropyl)-N-ethyl-1-methylpyrazole-5-carboxamide
CID 65359780
4-amino-N-[3-(diethylamino)propyl]-N-ethyl-1-methylpyrazole-5-carboxamide
CID 102990922
4-amino-N-butyl-N-(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide
CID 65359533
ethyl 2-[(4-amino-1-methylpyrazole-5-carbonyl)-ethylamino]acetate
CID 65359410
4-amino-N-butan-2-yl-N,1-dimethylpyrazole-5-carboxamide
CID 65355914
4-amino-N-[2-(dimethylamino)-2-oxoethyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 65359633
4-amino-N-ethyl-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-5-carboxamide
CID 65355774
4-amino-N-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 65359823
4-amino-N-ethyl-1-methyl-N-phenylpyrazole-5-carboxamide
CID 3112957
4-amino-N-(3-methoxypropyl)-N,1-dimethylpyrazole-5-carboxamide
CID 65359471
4-amino-N-(2-hydroxyethyl)-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide
CID 65359362
4-amino-N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide
CID 65359930

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).