3-amino-1-[(E)-but-2-enyl]pyrazole-4-carbonitrile

C8H10N4 — CID 153372051

IUPAC3-amino-1-[(E)-but-2-enyl]pyrazole-4-carbonitrile
SMILESC/C=C/Cn1cc(C#N)c(N)n1
InChIInChI=1S/C8H10N4/c1-2-3-4-12-6-7(5-9)8(10)11-12/h2-3,6H,4H2,1H3,(H2,10,11)/b3-2+
InChIKeyXEOMLMMWJLTCSQ-NSCUHMNNSA-N
MW162.20 g/mol
LogP0.91
Rot. Bonds2

About 3-amino-1-[(E)-but-2-enyl]pyrazole-4-carbonitrile

3-amino-1-[(E)-but-2-enyl]pyrazole-4-carbonitrile (PubChem CID 153372051) has the molecular formula C8H10N4 and a molecular weight of 162.20 g/mol. Its IUPAC name is 3-amino-1-[(E)-but-2-enyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-1-[(E)-but-2-enyl]pyrazole-4-carbonitrile
PubChem CID153372051
Molecular FormulaC8H10N4
Molecular Weight162.20 g/mol
Exact Mass162.09
IUPAC Name3-amino-1-[(E)-but-2-enyl]pyrazole-4-carbonitrile
SMILESC/C=C/Cn1cc(C#N)c(N)n1
InChIInChI=1S/C8H10N4/c1-2-3-4-12-6-7(5-9)8(10)11-12/h2-3,6H,4H2,1H3,(H2,10,11)/b3-2+
InChIKeyXEOMLMMWJLTCSQ-NSCUHMNNSA-N
XLogP0.91
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 219740
3-Amino-1-(propan-2-yl)-1H-pyrazole-4-carbonitrile
CID 276228
5-amino-1-tert-butyl-1H-pyrazole-4-carbonitrile
CID 2797454
N'-(4-cyano-1-methyl-1H-pyrazol-5-yl)-N,N-dimethyliminoformamide
CID 9581717
1-Methyl-3-amino-4-cyanopyrazole
CID 10654213
3-(3-Amino-1H-pyrazol-1-yl)propanenitrile
CID 12245933
1,4-Dimethyl-1H-pyrazol-5-amine
CID 12847948
1-Butyl-4-Methyl-1H-Pyrazol-5-Amine
CID 21455559
1-Ethyl-4-methyl-1H-pyrazol-5-amine
CID 22456658
1,4-dimethyl-1H-pyrazol-5-amine hydrochloride
CID 23330507
5-amino-1-cyclopropyl-1H-pyrazole-4-carbonitrile
CID 42609129
4-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-amine
CID 45602148

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(E)-but-2-enyl]pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-1-[(E)-but-2-enyl]pyrazole-4-carbonitrile (CID 153372051) is 3-amino-1-[(E)-but-2-enyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-1-[(E)-but-2-enyl]pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-1-[(E)-but-2-enyl]pyrazole-4-carbonitrile is C/C=C/Cn1cc(C#N)c(N)n1.
What is the InChIKey of 3-amino-1-[(E)-but-2-enyl]pyrazole-4-carbonitrile?
The InChIKey is XEOMLMMWJLTCSQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H10N4/c1-2-3-4-12-6-7(5-9)8(10)11-12/h2-3,6H,4H2,1H3,(H2,10,11)/b3-2+.
What are the key properties of 3-amino-1-[(E)-but-2-enyl]pyrazole-4-carbonitrile?
3-amino-1-[(E)-but-2-enyl]pyrazole-4-carbonitrile has a molecular weight of 162.20 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(E)-but-2-enyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 153372051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).