1-[3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C16H18N8O — CID 118456693

IUPAC1-[3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cn3ncnc3c(Nc3cnn(C)c3)n2)C1
InChIInChI=1S/C16H18N8O/c1-3-14(25)23-5-4-11(7-23)13-9-24-16(17-10-19-24)15(21-13)20-12-6-18-22(2)8-12/h3,6,8-11H,1,4-5,7H2,2H3,(H,20,21)
InChIKeyUPJNBYDICDYWFG-UHFFFAOYSA-N
MW338.38 g/mol
LogP1.10
Rot. Bonds4

About 1-[3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 118456693) has the molecular formula C16H18N8O and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-[3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID118456693
Molecular FormulaC16H18N8O
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name1-[3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cn3ncnc3c(Nc3cnn(C)c3)n2)C1
InChIInChI=1S/C16H18N8O/c1-3-14(25)23-5-4-11(7-23)13-9-24-16(17-10-19-24)15(21-13)20-12-6-18-22(2)8-12/h3,6,8-11H,1,4-5,7H2,2H3,(H,20,21)
InChIKeyUPJNBYDICDYWFG-UHFFFAOYSA-N
XLogP1.10
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 118456693) is 1-[3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cn3ncnc3c(Nc3cnn(C)c3)n2)C1.
What is the InChIKey of 1-[3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is UPJNBYDICDYWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O/c1-3-14(25)23-5-4-11(7-23)13-9-24-16(17-10-19-24)15(21-13)20-12-6-18-22(2)8-12/h3,6,8-11H,1,4-5,7H2,2H3,(H,20,21).
What are the key properties of 1-[3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 338.38 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118456693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).