3-hydroxy-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]-4-iodobenzamide

C12H12IN5O3 — CID 136886198

IUPAC3-hydroxy-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]-4-iodobenzamide
SMILESCn1ncc(/C(N)=N/O)c1NC(=O)c1ccc(I)c(O)c1
InChIInChI=1S/C12H12IN5O3/c1-18-11(7(5-15-18)10(14)17-21)16-12(20)6-2-3-8(13)9(19)4-6/h2-5,19,21H,1H3,(H2,14,17)(H,16,20)
InChIKeyCWYIFWLAIZSJLX-UHFFFAOYSA-N
MW401.16 g/mol
LogP1.08
Rot. Bonds3

About 3-hydroxy-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]-4-iodobenzamide

3-hydroxy-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]-4-iodobenzamide (PubChem CID 136886198) has the molecular formula C12H12IN5O3 and a molecular weight of 401.16 g/mol. Its IUPAC name is 3-hydroxy-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]-4-iodobenzamide.

Molecular Properties

Compound Name3-hydroxy-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]-4-iodobenzamide
PubChem CID136886198
Molecular FormulaC12H12IN5O3
Molecular Weight401.16 g/mol
Exact Mass401.00
IUPAC Name3-hydroxy-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]-4-iodobenzamide
SMILESCn1ncc(/C(N)=N/O)c1NC(=O)c1ccc(I)c(O)c1
InChIInChI=1S/C12H12IN5O3/c1-18-11(7(5-15-18)10(14)17-21)16-12(20)6-2-3-8(13)9(19)4-6/h2-5,19,21H,1H3,(H2,14,17)(H,16,20)
InChIKeyCWYIFWLAIZSJLX-UHFFFAOYSA-N
XLogP1.08
TPSA125.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.16
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]-4-iodobenzamide?
The IUPAC name of 3-hydroxy-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]-4-iodobenzamide (CID 136886198) is 3-hydroxy-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]-4-iodobenzamide.
What is the SMILES notation for 3-hydroxy-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]-4-iodobenzamide?
The canonical SMILES for 3-hydroxy-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]-4-iodobenzamide is Cn1ncc(/C(N)=N/O)c1NC(=O)c1ccc(I)c(O)c1.
What is the InChIKey of 3-hydroxy-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]-4-iodobenzamide?
The InChIKey is CWYIFWLAIZSJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN5O3/c1-18-11(7(5-15-18)10(14)17-21)16-12(20)6-2-3-8(13)9(19)4-6/h2-5,19,21H,1H3,(H2,14,17)(H,16,20).
What are the key properties of 3-hydroxy-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]-4-iodobenzamide?
3-hydroxy-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]-4-iodobenzamide has a molecular weight of 401.16 g/mol, XLogP of 1.08, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]-4-iodobenzamide is sourced from PubChem (CID 136886198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).