N-methyl-N-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-1-bicyclo[3.1.1]heptanyl]prop-2-enamide

C21H24N6O2 — CID 163301470

IUPACN-methyl-N-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-1-bicyclo[3.1.1]heptanyl]prop-2-enamide
SMILESC=CC(=O)N(C)C12CCCC(Oc3nc(-c4cnn(C)c4)cn4nccc34)(C1)C2
InChIInChI=1S/C21H24N6O2/c1-4-18(28)26(3)20-7-5-8-21(13-20,14-20)29-19-17-6-9-22-27(17)12-16(24-19)15-10-23-25(2)11-15/h4,6,9-12H,1,5,7-8,13-14H2,2-3H3
InChIKeyPKZFCJWULRBWCD-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.61
Rot. Bonds5

About N-methyl-N-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-1-bicyclo[3.1.1]heptanyl]prop-2-enamide

N-methyl-N-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-1-bicyclo[3.1.1]heptanyl]prop-2-enamide (PubChem CID 163301470) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-methyl-N-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-1-bicyclo[3.1.1]heptanyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-1-bicyclo[3.1.1]heptanyl]prop-2-enamide
PubChem CID163301470
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC NameN-methyl-N-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-1-bicyclo[3.1.1]heptanyl]prop-2-enamide
SMILESC=CC(=O)N(C)C12CCCC(Oc3nc(-c4cnn(C)c4)cn4nccc34)(C1)C2
InChIInChI=1S/C21H24N6O2/c1-4-18(28)26(3)20-7-5-8-21(13-20,14-20)29-19-17-6-9-22-27(17)12-16(24-19)15-10-23-25(2)11-15/h4,6,9-12H,1,5,7-8,13-14H2,2-3H3
InChIKeyPKZFCJWULRBWCD-UHFFFAOYSA-N
XLogP2.61
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-1-bicyclo[3.1.1]heptanyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-1-bicyclo[3.1.1]heptanyl]prop-2-enamide (CID 163301470) is N-methyl-N-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-1-bicyclo[3.1.1]heptanyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-1-bicyclo[3.1.1]heptanyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-1-bicyclo[3.1.1]heptanyl]prop-2-enamide is C=CC(=O)N(C)C12CCCC(Oc3nc(-c4cnn(C)c4)cn4nccc34)(C1)C2.
What is the InChIKey of N-methyl-N-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-1-bicyclo[3.1.1]heptanyl]prop-2-enamide?
The InChIKey is PKZFCJWULRBWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-4-18(28)26(3)20-7-5-8-21(13-20,14-20)29-19-17-6-9-22-27(17)12-16(24-19)15-10-23-25(2)11-15/h4,6,9-12H,1,5,7-8,13-14H2,2-3H3.
What are the key properties of N-methyl-N-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-1-bicyclo[3.1.1]heptanyl]prop-2-enamide?
N-methyl-N-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-1-bicyclo[3.1.1]heptanyl]prop-2-enamide has a molecular weight of 392.46 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy-1-bicyclo[3.1.1]heptanyl]prop-2-enamide is sourced from PubChem (CID 163301470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).