6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

C17H16IN5O3 — CID 158531669

IUPAC6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILES[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(I)nn3CC2CO)cc1
InChIInChI=1S/C17H16IN5O3/c1-20-11-4-2-10(3-5-11)6-14(25)22-8-13-15(17(19)26)16(18)21-23(13)7-12(22)9-24/h2-5,12,24H,6-9H2,(H2,19,26)
InChIKeyRXJRAMZWDZPTNC-UHFFFAOYSA-N
MW465.25 g/mol
LogP1.08
Rot. Bonds4

About 6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 158531669) has the molecular formula C17H16IN5O3 and a molecular weight of 465.25 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID158531669
Molecular FormulaC17H16IN5O3
Molecular Weight465.25 g/mol
Exact Mass465.03
IUPAC Name6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILES[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(I)nn3CC2CO)cc1
InChIInChI=1S/C17H16IN5O3/c1-20-11-4-2-10(3-5-11)6-14(25)22-8-13-15(17(19)26)16(18)21-23(13)7-12(22)9-24/h2-5,12,24H,6-9H2,(H2,19,26)
InChIKeyRXJRAMZWDZPTNC-UHFFFAOYSA-N
XLogP1.08
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.25
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of 6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (CID 158531669) is 6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for 6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for 6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is [C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(I)nn3CC2CO)cc1.
What is the InChIKey of 6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is RXJRAMZWDZPTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN5O3/c1-20-11-4-2-10(3-5-11)6-14(25)22-8-13-15(17(19)26)16(18)21-23(13)7-12(22)9-24/h2-5,12,24H,6-9H2,(H2,19,26).
What are the key properties of 6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 465.25 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 158531669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).