N-iodo-5-methoxy-1-methylpyrazol-4-amine

C5H8IN3O — CID 170177870

IUPACN-iodo-5-methoxy-1-methylpyrazol-4-amine
SMILESCOc1c(NI)cnn1C
InChIInChI=1S/C5H8IN3O/c1-9-5(10-2)4(8-6)3-7-9/h3,8H,1-2H3
InChIKeySBJDYHKWEYUYPE-UHFFFAOYSA-N
MW253.04 g/mol
LogP1.19
Rot. Bonds2

About N-iodo-5-methoxy-1-methylpyrazol-4-amine

N-iodo-5-methoxy-1-methylpyrazol-4-amine (PubChem CID 170177870) has the molecular formula C5H8IN3O and a molecular weight of 253.04 g/mol. Its IUPAC name is N-iodo-5-methoxy-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-iodo-5-methoxy-1-methylpyrazol-4-amine
PubChem CID170177870
Molecular FormulaC5H8IN3O
Molecular Weight253.04 g/mol
Exact Mass252.97
IUPAC NameN-iodo-5-methoxy-1-methylpyrazol-4-amine
SMILESCOc1c(NI)cnn1C
InChIInChI=1S/C5H8IN3O/c1-9-5(10-2)4(8-6)3-7-9/h3,8H,1-2H3
InChIKeySBJDYHKWEYUYPE-UHFFFAOYSA-N
XLogP1.19
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.04
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-iodo-5-methoxy-1-methylpyrazol-4-amine?
The IUPAC name of N-iodo-5-methoxy-1-methylpyrazol-4-amine (CID 170177870) is N-iodo-5-methoxy-1-methylpyrazol-4-amine.
What is the SMILES notation for N-iodo-5-methoxy-1-methylpyrazol-4-amine?
The canonical SMILES for N-iodo-5-methoxy-1-methylpyrazol-4-amine is COc1c(NI)cnn1C.
What is the InChIKey of N-iodo-5-methoxy-1-methylpyrazol-4-amine?
The InChIKey is SBJDYHKWEYUYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8IN3O/c1-9-5(10-2)4(8-6)3-7-9/h3,8H,1-2H3.
What are the key properties of N-iodo-5-methoxy-1-methylpyrazol-4-amine?
N-iodo-5-methoxy-1-methylpyrazol-4-amine has a molecular weight of 253.04 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-5-methoxy-1-methylpyrazol-4-amine is sourced from PubChem (CID 170177870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).