7-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C13H15N5O3 — CID 78995944

IUPAC7-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCn1cc(/C=C/C(=O)N2CCC3(C2)NC(=O)NC3=O)cn1
InChIInChI=1S/C13H15N5O3/c1-17-7-9(6-14-17)2-3-10(19)18-5-4-13(8-18)11(20)15-12(21)16-13/h2-3,6-7H,4-5,8H2,1H3,(H2,15,16,20,21)/b3-2+
InChIKeyYNFFHGPIVFQBLX-NSCUHMNNSA-N
MW289.29 g/mol
LogP-0.76
Rot. Bonds2

About 7-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 78995944) has the molecular formula C13H15N5O3 and a molecular weight of 289.29 g/mol. Its IUPAC name is 7-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID78995944
Molecular FormulaC13H15N5O3
Molecular Weight289.29 g/mol
Exact Mass289.12
IUPAC Name7-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCn1cc(/C=C/C(=O)N2CCC3(C2)NC(=O)NC3=O)cn1
InChIInChI=1S/C13H15N5O3/c1-17-7-9(6-14-17)2-3-10(19)18-5-4-13(8-18)11(20)15-12(21)16-13/h2-3,6-7H,4-5,8H2,1H3,(H2,15,16,20,21)/b3-2+
InChIKeyYNFFHGPIVFQBLX-NSCUHMNNSA-N
XLogP-0.76
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 78995944) is 7-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is Cn1cc(/C=C/C(=O)N2CCC3(C2)NC(=O)NC3=O)cn1.
What is the InChIKey of 7-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is YNFFHGPIVFQBLX-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-17-7-9(6-14-17)2-3-10(19)18-5-4-13(8-18)11(20)15-12(21)16-13/h2-3,6-7H,4-5,8H2,1H3,(H2,15,16,20,21)/b3-2+.
What are the key properties of 7-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 289.29 g/mol, XLogP of -0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 78995944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).