5-amino-1-[(1E,3Z)-1-(2-iodo-4-methylcyclobutyl)penta-1,3-dien-2-yl]pyrazole-4-carbonitrile

C14H17IN4 — CID 89160652

IUPAC5-amino-1-[(1E,3Z)-1-(2-iodo-4-methylcyclobutyl)penta-1,3-dien-2-yl]pyrazole-4-carbonitrile
SMILESC/C=C\C(=C/C1C(C)CC1I)n1ncc(C#N)c1N
InChIInChI=1S/C14H17IN4/c1-3-4-11(6-12-9(2)5-13(12)15)19-14(17)10(7-16)8-18-19/h3-4,6,8-9,12-13H,5,17H2,1-2H3/b4-3-,11-6+
InChIKeyUZGBMLDQYDJESX-KXLXTGLCSA-N
MW368.22 g/mol
LogP3.21
Rot. Bonds3

About 5-amino-1-[(1E,3Z)-1-(2-iodo-4-methylcyclobutyl)penta-1,3-dien-2-yl]pyrazole-4-carbonitrile

5-amino-1-[(1E,3Z)-1-(2-iodo-4-methylcyclobutyl)penta-1,3-dien-2-yl]pyrazole-4-carbonitrile (PubChem CID 89160652) has the molecular formula C14H17IN4 and a molecular weight of 368.22 g/mol. Its IUPAC name is 5-amino-1-[(1E,3Z)-1-(2-iodo-4-methylcyclobutyl)penta-1,3-dien-2-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(1E,3Z)-1-(2-iodo-4-methylcyclobutyl)penta-1,3-dien-2-yl]pyrazole-4-carbonitrile
PubChem CID89160652
Molecular FormulaC14H17IN4
Molecular Weight368.22 g/mol
Exact Mass368.05
IUPAC Name5-amino-1-[(1E,3Z)-1-(2-iodo-4-methylcyclobutyl)penta-1,3-dien-2-yl]pyrazole-4-carbonitrile
SMILESC/C=C\C(=C/C1C(C)CC1I)n1ncc(C#N)c1N
InChIInChI=1S/C14H17IN4/c1-3-4-11(6-12-9(2)5-13(12)15)19-14(17)10(7-16)8-18-19/h3-4,6,8-9,12-13H,5,17H2,1-2H3/b4-3-,11-6+
InChIKeyUZGBMLDQYDJESX-KXLXTGLCSA-N
XLogP3.21
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(1E,3Z)-1-(2-iodo-4-methylcyclobutyl)penta-1,3-dien-2-yl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(1E,3Z)-1-(2-iodo-4-methylcyclobutyl)penta-1,3-dien-2-yl]pyrazole-4-carbonitrile (CID 89160652) is 5-amino-1-[(1E,3Z)-1-(2-iodo-4-methylcyclobutyl)penta-1,3-dien-2-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(1E,3Z)-1-(2-iodo-4-methylcyclobutyl)penta-1,3-dien-2-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(1E,3Z)-1-(2-iodo-4-methylcyclobutyl)penta-1,3-dien-2-yl]pyrazole-4-carbonitrile is C/C=C\C(=C/C1C(C)CC1I)n1ncc(C#N)c1N.
What is the InChIKey of 5-amino-1-[(1E,3Z)-1-(2-iodo-4-methylcyclobutyl)penta-1,3-dien-2-yl]pyrazole-4-carbonitrile?
The InChIKey is UZGBMLDQYDJESX-KXLXTGLCSA-N. The full InChI is InChI=1S/C14H17IN4/c1-3-4-11(6-12-9(2)5-13(12)15)19-14(17)10(7-16)8-18-19/h3-4,6,8-9,12-13H,5,17H2,1-2H3/b4-3-,11-6+.
What are the key properties of 5-amino-1-[(1E,3Z)-1-(2-iodo-4-methylcyclobutyl)penta-1,3-dien-2-yl]pyrazole-4-carbonitrile?
5-amino-1-[(1E,3Z)-1-(2-iodo-4-methylcyclobutyl)penta-1,3-dien-2-yl]pyrazole-4-carbonitrile has a molecular weight of 368.22 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(1E,3Z)-1-(2-iodo-4-methylcyclobutyl)penta-1,3-dien-2-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 89160652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).