N-[3-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]prop-2-enamide

C12H15IN4O2 — CID 166256866

IUPACN-[3-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]prop-2-enamide
SMILESC=CC(=O)NCCC(=O)N1CCn2ncc(I)c2C1
InChIInChI=1S/C12H15IN4O2/c1-2-11(18)14-4-3-12(19)16-5-6-17-10(8-16)9(13)7-15-17/h2,7H,1,3-6,8H2,(H,14,18)
InChIKeyRADXYIQRACFNNL-UHFFFAOYSA-N
MW374.18 g/mol
LogP0.52
Rot. Bonds4

About N-[3-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]prop-2-enamide

N-[3-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]prop-2-enamide (PubChem CID 166256866) has the molecular formula C12H15IN4O2 and a molecular weight of 374.18 g/mol. Its IUPAC name is N-[3-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]prop-2-enamide
PubChem CID166256866
Molecular FormulaC12H15IN4O2
Molecular Weight374.18 g/mol
Exact Mass374.02
IUPAC NameN-[3-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]prop-2-enamide
SMILESC=CC(=O)NCCC(=O)N1CCn2ncc(I)c2C1
InChIInChI=1S/C12H15IN4O2/c1-2-11(18)14-4-3-12(19)16-5-6-17-10(8-16)9(13)7-15-17/h2,7H,1,3-6,8H2,(H,14,18)
InChIKeyRADXYIQRACFNNL-UHFFFAOYSA-N
XLogP0.52
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]prop-2-enamide?
The IUPAC name of N-[3-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]prop-2-enamide (CID 166256866) is N-[3-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]prop-2-enamide.
What is the SMILES notation for N-[3-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]prop-2-enamide?
The canonical SMILES for N-[3-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]prop-2-enamide is C=CC(=O)NCCC(=O)N1CCn2ncc(I)c2C1.
What is the InChIKey of N-[3-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]prop-2-enamide?
The InChIKey is RADXYIQRACFNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN4O2/c1-2-11(18)14-4-3-12(19)16-5-6-17-10(8-16)9(13)7-15-17/h2,7H,1,3-6,8H2,(H,14,18).
What are the key properties of N-[3-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]prop-2-enamide?
N-[3-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]prop-2-enamide has a molecular weight of 374.18 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]prop-2-enamide is sourced from PubChem (CID 166256866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).