5-amino-1-[(2E,4Z,6E)-7-iodo-1-sulfanylidenehepta-2,4,6-trien-3-yl]pyrazole-4-carbonitrile

C11H9IN4S — CID 143904335

IUPAC5-amino-1-[(2E,4Z,6E)-7-iodo-1-sulfanylidenehepta-2,4,6-trien-3-yl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(/C=C\C=C\I)=C/C=S)c1N
InChIInChI=1S/C11H9IN4S/c12-5-2-1-3-10(4-6-17)16-11(14)9(7-13)8-15-16/h1-6,8H,14H2/b3-1-,5-2+,10-4+
InChIKeyNNYRIMQSTGDHOF-PQDUULSYSA-N
MW356.19 g/mol
LogP2.68
Rot. Bonds4

About 5-amino-1-[(2E,4Z,6E)-7-iodo-1-sulfanylidenehepta-2,4,6-trien-3-yl]pyrazole-4-carbonitrile

5-amino-1-[(2E,4Z,6E)-7-iodo-1-sulfanylidenehepta-2,4,6-trien-3-yl]pyrazole-4-carbonitrile (PubChem CID 143904335) has the molecular formula C11H9IN4S and a molecular weight of 356.19 g/mol. Its IUPAC name is 5-amino-1-[(2E,4Z,6E)-7-iodo-1-sulfanylidenehepta-2,4,6-trien-3-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(2E,4Z,6E)-7-iodo-1-sulfanylidenehepta-2,4,6-trien-3-yl]pyrazole-4-carbonitrile
PubChem CID143904335
Molecular FormulaC11H9IN4S
Molecular Weight356.19 g/mol
Exact Mass355.96
IUPAC Name5-amino-1-[(2E,4Z,6E)-7-iodo-1-sulfanylidenehepta-2,4,6-trien-3-yl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(/C=C\C=C\I)=C/C=S)c1N
InChIInChI=1S/C11H9IN4S/c12-5-2-1-3-10(4-6-17)16-11(14)9(7-13)8-15-16/h1-6,8H,14H2/b3-1-,5-2+,10-4+
InChIKeyNNYRIMQSTGDHOF-PQDUULSYSA-N
XLogP2.68
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,2-Dihydropyridin-5-yl)-5-(methylideneamino)pyrazole-4-carbonitrile
CID 68197312
5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile
CID 89160765
3-Amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile
CID 90690952
5-amino-1-[(1E,3Z)-1-aminohexa-1,3-dien-2-yl]pyrazole-4-carbonitrile
CID 143843824
5-amino-1-[(2E,4Z)-7-iodoocta-2,4,7-trien-3-yl]pyrazole-4-carbonitrile
CID 143843834
5-amino-1-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]pyrazole-4-carbonitrile
CID 143859578
5-Amino-1-cyclohexa-1,5-dien-1-ylpyrazole-4-carbonitrile
CID 164170430

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(2E,4Z,6E)-7-iodo-1-sulfanylidenehepta-2,4,6-trien-3-yl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(2E,4Z,6E)-7-iodo-1-sulfanylidenehepta-2,4,6-trien-3-yl]pyrazole-4-carbonitrile (CID 143904335) is 5-amino-1-[(2E,4Z,6E)-7-iodo-1-sulfanylidenehepta-2,4,6-trien-3-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(2E,4Z,6E)-7-iodo-1-sulfanylidenehepta-2,4,6-trien-3-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(2E,4Z,6E)-7-iodo-1-sulfanylidenehepta-2,4,6-trien-3-yl]pyrazole-4-carbonitrile is N#Cc1cnn(C(/C=C\C=C\I)=C/C=S)c1N.
What is the InChIKey of 5-amino-1-[(2E,4Z,6E)-7-iodo-1-sulfanylidenehepta-2,4,6-trien-3-yl]pyrazole-4-carbonitrile?
The InChIKey is NNYRIMQSTGDHOF-PQDUULSYSA-N. The full InChI is InChI=1S/C11H9IN4S/c12-5-2-1-3-10(4-6-17)16-11(14)9(7-13)8-15-16/h1-6,8H,14H2/b3-1-,5-2+,10-4+.
What are the key properties of 5-amino-1-[(2E,4Z,6E)-7-iodo-1-sulfanylidenehepta-2,4,6-trien-3-yl]pyrazole-4-carbonitrile?
5-amino-1-[(2E,4Z,6E)-7-iodo-1-sulfanylidenehepta-2,4,6-trien-3-yl]pyrazole-4-carbonitrile has a molecular weight of 356.19 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(2E,4Z,6E)-7-iodo-1-sulfanylidenehepta-2,4,6-trien-3-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 143904335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).