(1E)-1-(5-iodo-4-methyl-1H-pyrazol-3-yl)buta-1,3-dien-2-amine

C8H10IN3 — CID 155148414

IUPAC(1E)-1-(5-iodo-4-methyl-1H-pyrazol-3-yl)buta-1,3-dien-2-amine
SMILESC=C/C(N)=C\c1n[nH]c(I)c1C
InChIInChI=1S/C8H10IN3/c1-3-6(10)4-7-5(2)8(9)12-11-7/h3-4H,1,10H2,2H3,(H,11,12)/b6-4+
InChIKeyXBZHMIXMNPWBKS-GQCTYLIASA-N
MW275.09 g/mol
LogP1.81
Rot. Bonds2

About (1E)-1-(5-iodo-4-methyl-1H-pyrazol-3-yl)buta-1,3-dien-2-amine

(1E)-1-(5-iodo-4-methyl-1H-pyrazol-3-yl)buta-1,3-dien-2-amine (PubChem CID 155148414) has the molecular formula C8H10IN3 and a molecular weight of 275.09 g/mol. Its IUPAC name is (1E)-1-(5-iodo-4-methyl-1H-pyrazol-3-yl)buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(1E)-1-(5-iodo-4-methyl-1H-pyrazol-3-yl)buta-1,3-dien-2-amine
PubChem CID155148414
Molecular FormulaC8H10IN3
Molecular Weight275.09 g/mol
Exact Mass274.99
IUPAC Name(1E)-1-(5-iodo-4-methyl-1H-pyrazol-3-yl)buta-1,3-dien-2-amine
SMILESC=C/C(N)=C\c1n[nH]c(I)c1C
InChIInChI=1S/C8H10IN3/c1-3-6(10)4-7-5(2)8(9)12-11-7/h3-4H,1,10H2,2H3,(H,11,12)/b6-4+
InChIKeyXBZHMIXMNPWBKS-GQCTYLIASA-N
XLogP1.81
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.09
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (1E)-1-(5-iodo-4-methyl-1H-pyrazol-3-yl)buta-1,3-dien-2-amine?
The IUPAC name of (1E)-1-(5-iodo-4-methyl-1H-pyrazol-3-yl)buta-1,3-dien-2-amine (CID 155148414) is (1E)-1-(5-iodo-4-methyl-1H-pyrazol-3-yl)buta-1,3-dien-2-amine.
What is the SMILES notation for (1E)-1-(5-iodo-4-methyl-1H-pyrazol-3-yl)buta-1,3-dien-2-amine?
The canonical SMILES for (1E)-1-(5-iodo-4-methyl-1H-pyrazol-3-yl)buta-1,3-dien-2-amine is C=C/C(N)=C\c1n[nH]c(I)c1C.
What is the InChIKey of (1E)-1-(5-iodo-4-methyl-1H-pyrazol-3-yl)buta-1,3-dien-2-amine?
The InChIKey is XBZHMIXMNPWBKS-GQCTYLIASA-N. The full InChI is InChI=1S/C8H10IN3/c1-3-6(10)4-7-5(2)8(9)12-11-7/h3-4H,1,10H2,2H3,(H,11,12)/b6-4+.
What are the key properties of (1E)-1-(5-iodo-4-methyl-1H-pyrazol-3-yl)buta-1,3-dien-2-amine?
(1E)-1-(5-iodo-4-methyl-1H-pyrazol-3-yl)buta-1,3-dien-2-amine has a molecular weight of 275.09 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(5-iodo-4-methyl-1H-pyrazol-3-yl)buta-1,3-dien-2-amine is sourced from PubChem (CID 155148414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).