3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide

C12H13IN4 — CID 64538321

IUPAC3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(Cn1cc(I)cn1)c1ccccc1
InChIInChI=1S/C12H13IN4/c13-10-6-16-17(7-10)8-11(12(14)15)9-4-2-1-3-5-9/h1-7,11H,8H2,(H3,14,15)
InChIKeyQYKLSEDMDASPCO-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.21
Rot. Bonds4

About 3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide

3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide (PubChem CID 64538321) has the molecular formula C12H13IN4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide.

Molecular Properties

Compound Name3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide
PubChem CID64538321
Molecular FormulaC12H13IN4
Molecular Weight340.17 g/mol
Exact Mass340.02
IUPAC Name3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(Cn1cc(I)cn1)c1ccccc1
InChIInChI=1S/C12H13IN4/c13-10-6-16-17(7-10)8-11(12(14)15)9-4-2-1-3-5-9/h1-7,11H,8H2,(H3,14,15)
InChIKeyQYKLSEDMDASPCO-UHFFFAOYSA-N
XLogP2.21
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide
CID 64537747
3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide
CID 64535906
3-(3,4-dimethylpyrrolidin-1-yl)-2-phenylpropanimidamide
CID 79188347
3-(4-methylpiperazin-1-yl)-2-phenylpropanimidamide
CID 64536264
2-phenyl-3-(2-propylimidazol-1-yl)propanimidamide
CID 64538119
(2S)-3-(4-iodopyrazol-1-yl)-2-methylpropanoic acid
CID 95371185
4-(4-iodopyrazol-1-yl)-2,2-dimethylbutanimidamide
CID 65252615
2-methyl-3-(4-methylpyrazol-1-yl)propanimidamide
CID 60873678
3-tert-butylsulfanyl-2-phenylpropanimidamide
CID 64536103
3-(3-ethyl-4-methylpiperazin-1-yl)-2-phenylpropanimidamide
CID 64538720
2,2-diphenylethanimidamide;dihydrochloride
CID 172782287
3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide
CID 107770788

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide?
The IUPAC name of 3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide (CID 64538321) is 3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide.
What is the SMILES notation for 3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide?
The canonical SMILES for 3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide is [H]/N=C(\N)C(Cn1cc(I)cn1)c1ccccc1.
What is the InChIKey of 3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide?
The InChIKey is QYKLSEDMDASPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4/c13-10-6-16-17(7-10)8-11(12(14)15)9-4-2-1-3-5-9/h1-7,11H,8H2,(H3,14,15).
What are the key properties of 3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide?
3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide has a molecular weight of 340.17 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodopyrazol-1-yl)-2-phenylpropanimidamide is sourced from PubChem (CID 64538321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).