3-(5-iodothiophen-3-yl)-1-methyl-4-phenylpyrazol-5-amine

C14H12IN3S — CID 79693966

IUPAC3-(5-iodothiophen-3-yl)-1-methyl-4-phenylpyrazol-5-amine
SMILESCn1nc(-c2csc(I)c2)c(-c2ccccc2)c1N
InChIInChI=1S/C14H12IN3S/c1-18-14(16)12(9-5-3-2-4-6-9)13(17-18)10-7-11(15)19-8-10/h2-8H,16H2,1H3
InChIKeySEMJYKOCYPNXCO-UHFFFAOYSA-N
MW381.24 g/mol
LogP4.00
Rot. Bonds2

About 3-(5-iodothiophen-3-yl)-1-methyl-4-phenylpyrazol-5-amine

3-(5-iodothiophen-3-yl)-1-methyl-4-phenylpyrazol-5-amine (PubChem CID 79693966) has the molecular formula C14H12IN3S and a molecular weight of 381.24 g/mol. Its IUPAC name is 3-(5-iodothiophen-3-yl)-1-methyl-4-phenylpyrazol-5-amine.

Molecular Properties

Compound Name3-(5-iodothiophen-3-yl)-1-methyl-4-phenylpyrazol-5-amine
PubChem CID79693966
Molecular FormulaC14H12IN3S
Molecular Weight381.24 g/mol
Exact Mass380.98
IUPAC Name3-(5-iodothiophen-3-yl)-1-methyl-4-phenylpyrazol-5-amine
SMILESCn1nc(-c2csc(I)c2)c(-c2ccccc2)c1N
InChIInChI=1S/C14H12IN3S/c1-18-14(16)12(9-5-3-2-4-6-9)13(17-18)10-7-11(15)19-8-10/h2-8H,16H2,1H3
InChIKeySEMJYKOCYPNXCO-UHFFFAOYSA-N
XLogP4.00
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 54.00
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 3-(5-iodothiophen-3-yl)-1-methyl-4-phenylpyrazol-5-amine?
The IUPAC name of 3-(5-iodothiophen-3-yl)-1-methyl-4-phenylpyrazol-5-amine (CID 79693966) is 3-(5-iodothiophen-3-yl)-1-methyl-4-phenylpyrazol-5-amine.
What is the SMILES notation for 3-(5-iodothiophen-3-yl)-1-methyl-4-phenylpyrazol-5-amine?
The canonical SMILES for 3-(5-iodothiophen-3-yl)-1-methyl-4-phenylpyrazol-5-amine is Cn1nc(-c2csc(I)c2)c(-c2ccccc2)c1N.
What is the InChIKey of 3-(5-iodothiophen-3-yl)-1-methyl-4-phenylpyrazol-5-amine?
The InChIKey is SEMJYKOCYPNXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN3S/c1-18-14(16)12(9-5-3-2-4-6-9)13(17-18)10-7-11(15)19-8-10/h2-8H,16H2,1H3.
What are the key properties of 3-(5-iodothiophen-3-yl)-1-methyl-4-phenylpyrazol-5-amine?
3-(5-iodothiophen-3-yl)-1-methyl-4-phenylpyrazol-5-amine has a molecular weight of 381.24 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-iodothiophen-3-yl)-1-methyl-4-phenylpyrazol-5-amine is sourced from PubChem (CID 79693966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).