1-[4-[(4-iodopyrazol-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine

C11H14IN3S — CID 80729686

IUPAC1-[4-[(4-iodopyrazol-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
SMILESCNCc1cc(Cn2cc(I)cn2)c(C)s1
InChIInChI=1S/C11H14IN3S/c1-8-9(3-11(16-8)5-13-2)6-15-7-10(12)4-14-15/h3-4,7,13H,5-6H2,1-2H3
InChIKeySYKOLJXXPICBDD-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.63
Rot. Bonds4

About 1-[4-[(4-iodopyrazol-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine

1-[4-[(4-iodopyrazol-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine (PubChem CID 80729686) has the molecular formula C11H14IN3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 1-[4-[(4-iodopyrazol-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[(4-iodopyrazol-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
PubChem CID80729686
Molecular FormulaC11H14IN3S
Molecular Weight347.23 g/mol
Exact Mass347.00
IUPAC Name1-[4-[(4-iodopyrazol-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
SMILESCNCc1cc(Cn2cc(I)cn2)c(C)s1
InChIInChI=1S/C11H14IN3S/c1-8-9(3-11(16-8)5-13-2)6-15-7-10(12)4-14-15/h3-4,7,13H,5-6H2,1-2H3
InChIKeySYKOLJXXPICBDD-UHFFFAOYSA-N
XLogP2.63
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-iodopyrazol-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-[(4-iodopyrazol-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine (CID 80729686) is 1-[4-[(4-iodopyrazol-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[(4-iodopyrazol-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[(4-iodopyrazol-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine is CNCc1cc(Cn2cc(I)cn2)c(C)s1.
What is the InChIKey of 1-[4-[(4-iodopyrazol-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine?
The InChIKey is SYKOLJXXPICBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3S/c1-8-9(3-11(16-8)5-13-2)6-15-7-10(12)4-14-15/h3-4,7,13H,5-6H2,1-2H3.
What are the key properties of 1-[4-[(4-iodopyrazol-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine?
1-[4-[(4-iodopyrazol-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine has a molecular weight of 347.23 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-iodopyrazol-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 80729686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).