4-amino-N-benzyl-N-(cyanomethyl)-1-ethylpyrazole-3-carboxamide

C15H17N5O — CID 65357821

IUPAC4-amino-N-benzyl-N-(cyanomethyl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(N)c(C(=O)N(CC#N)Cc2ccccc2)n1
InChIInChI=1S/C15H17N5O/c1-2-20-11-13(17)14(18-20)15(21)19(9-8-16)10-12-6-4-3-5-7-12/h3-7,11H,2,9-10,17H2,1H3
InChIKeyWDOPNJDDGOXINX-UHFFFAOYSA-N
MW283.34 g/mol
LogP1.65
Rot. Bonds5

About 4-amino-N-benzyl-N-(cyanomethyl)-1-ethylpyrazole-3-carboxamide

4-amino-N-benzyl-N-(cyanomethyl)-1-ethylpyrazole-3-carboxamide (PubChem CID 65357821) has the molecular formula C15H17N5O and a molecular weight of 283.34 g/mol. Its IUPAC name is 4-amino-N-benzyl-N-(cyanomethyl)-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-benzyl-N-(cyanomethyl)-1-ethylpyrazole-3-carboxamide
PubChem CID65357821
Molecular FormulaC15H17N5O
Molecular Weight283.34 g/mol
Exact Mass283.14
IUPAC Name4-amino-N-benzyl-N-(cyanomethyl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(N)c(C(=O)N(CC#N)Cc2ccccc2)n1
InChIInChI=1S/C15H17N5O/c1-2-20-11-13(17)14(18-20)15(21)19(9-8-16)10-12-6-4-3-5-7-12/h3-7,11H,2,9-10,17H2,1H3
InChIKeyWDOPNJDDGOXINX-UHFFFAOYSA-N
XLogP1.65
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N,1-diethyl-N-[(2-methylphenyl)methyl]pyrazole-3-carboxamide
CID 65357893
4-amino-N-benzyl-1-ethylpyrazole-3-carboxamide
CID 19620451
4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide
CID 61041630
4-amino-1-ethyl-N-[(2-hydroxyphenyl)methyl]-N-methylpyrazole-3-carboxamide
CID 65358055
4-amino-N,1-diethyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 65358307
N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide
CID 103908093
N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide
CID 61041488
4-amino-1-ethyl-N-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 65358594
N-benzyl-N-(cyanomethyl)furan-2-carboxamide
CID 61035761
4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
CID 54916538
4-amino-1-ethyl-N-(2-hydroxyethyl)-N-methylpyrazole-3-carboxamide
CID 65359090
N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide
CID 103889818

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-benzyl-N-(cyanomethyl)-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-amino-N-benzyl-N-(cyanomethyl)-1-ethylpyrazole-3-carboxamide (CID 65357821) is 4-amino-N-benzyl-N-(cyanomethyl)-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-benzyl-N-(cyanomethyl)-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-amino-N-benzyl-N-(cyanomethyl)-1-ethylpyrazole-3-carboxamide is CCn1cc(N)c(C(=O)N(CC#N)Cc2ccccc2)n1.
What is the InChIKey of 4-amino-N-benzyl-N-(cyanomethyl)-1-ethylpyrazole-3-carboxamide?
The InChIKey is WDOPNJDDGOXINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c1-2-20-11-13(17)14(18-20)15(21)19(9-8-16)10-12-6-4-3-5-7-12/h3-7,11H,2,9-10,17H2,1H3.
What are the key properties of 4-amino-N-benzyl-N-(cyanomethyl)-1-ethylpyrazole-3-carboxamide?
4-amino-N-benzyl-N-(cyanomethyl)-1-ethylpyrazole-3-carboxamide has a molecular weight of 283.34 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-benzyl-N-(cyanomethyl)-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 65357821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).