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

C12H13IN4 — CID 143843834

IUPAC5-amino-1-[(2E,4Z)-7-iodoocta-2,4,7-trien-3-yl]pyrazole-4-carbonitrile
SMILESC=C(I)C/C=C\C(=C/C)n1ncc(C#N)c1N
InChIInChI=1S/C12H13IN4/c1-3-11(6-4-5-9(2)13)17-12(15)10(7-14)8-16-17/h3-4,6,8H,2,5,15H2,1H3/b6-4-,11-3+
InChIKeyKMERZFKUWOVAES-TYTBFOFYSA-N
MW340.17 g/mol
LogP3.09
Rot. Bonds4

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

5-amino-1-[(2E,4Z)-7-iodoocta-2,4,7-trien-3-yl]pyrazole-4-carbonitrile (PubChem CID 143843834) has the molecular formula C12H13IN4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 5-amino-1-[(2E,4Z)-7-iodoocta-2,4,7-trien-3-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(2E,4Z)-7-iodoocta-2,4,7-trien-3-yl]pyrazole-4-carbonitrile
PubChem CID143843834
Molecular FormulaC12H13IN4
Molecular Weight340.17 g/mol
Exact Mass340.02
IUPAC Name5-amino-1-[(2E,4Z)-7-iodoocta-2,4,7-trien-3-yl]pyrazole-4-carbonitrile
SMILESC=C(I)C/C=C\C(=C/C)n1ncc(C#N)c1N
InChIInChI=1S/C12H13IN4/c1-3-11(6-4-5-9(2)13)17-12(15)10(7-14)8-16-17/h3-4,6,8H,2,5,15H2,1H3/b6-4-,11-3+
InChIKeyKMERZFKUWOVAES-TYTBFOFYSA-N
XLogP3.09
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[(1E,3Z)-1-(2-iodo-4-methylcyclobutyl)penta-1,3-dien-2-yl]pyrazole-4-carbonitrile
CID 89160652
5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile
CID 89160765
2-[(2Z)-4-methylpenta-2,4-dien-2-yl]pyrazol-3-amine
CID 89250424
3-Amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile
CID 90690952
2-[(4-Cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile
CID 91103076
3-Amino-1-(7-methylidenecycloocta-1,4-dien-1-yl)pyrazole-4-carbonitrile
CID 91512932
ethane;5-(ethylamino)-1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazole-4-carbonitrile
CID 143801577
5-amino-1-[(1E,3Z)-1-aminohexa-1,3-dien-2-yl]pyrazole-4-carbonitrile
CID 143843824
5-Amino-1-(2,5-dihydropyridin-2-yl)pyrazole-4-carbonitrile
CID 143859469
5-amino-1-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]pyrazole-4-carbonitrile
CID 143859578
5-amino-1-[(2E,4Z,6E)-7-iodo-1-sulfanylidenehepta-2,4,6-trien-3-yl]pyrazole-4-carbonitrile
CID 143904335

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(2E,4Z)-7-iodoocta-2,4,7-trien-3-yl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(2E,4Z)-7-iodoocta-2,4,7-trien-3-yl]pyrazole-4-carbonitrile (CID 143843834) is 5-amino-1-[(2E,4Z)-7-iodoocta-2,4,7-trien-3-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(2E,4Z)-7-iodoocta-2,4,7-trien-3-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(2E,4Z)-7-iodoocta-2,4,7-trien-3-yl]pyrazole-4-carbonitrile is C=C(I)C/C=C\C(=C/C)n1ncc(C#N)c1N.
What is the InChIKey of 5-amino-1-[(2E,4Z)-7-iodoocta-2,4,7-trien-3-yl]pyrazole-4-carbonitrile?
The InChIKey is KMERZFKUWOVAES-TYTBFOFYSA-N. The full InChI is InChI=1S/C12H13IN4/c1-3-11(6-4-5-9(2)13)17-12(15)10(7-14)8-16-17/h3-4,6,8H,2,5,15H2,1H3/b6-4-,11-3+.
What are the key properties of 5-amino-1-[(2E,4Z)-7-iodoocta-2,4,7-trien-3-yl]pyrazole-4-carbonitrile?
5-amino-1-[(2E,4Z)-7-iodoocta-2,4,7-trien-3-yl]pyrazole-4-carbonitrile has a molecular weight of 340.17 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(2E,4Z)-7-iodoocta-2,4,7-trien-3-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 143843834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).