17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one

C22H25N5O2 — CID 110212682

IUPAC17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
SMILESCc1cc(C)n(CCC(=O)N2C3CCC2Cn2c(nc4ccccc4c2=O)C3)n1
InChIInChI=1S/C22H25N5O2/c1-14-11-15(2)26(24-14)10-9-21(28)27-16-7-8-17(27)13-25-20(12-16)23-19-6-4-3-5-18(19)22(25)29/h3-6,11,16-17H,7-10,12-13H2,1-2H3
InChIKeyAIFFHXILRMHWND-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.22
Rot. Bonds3

About 17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one

17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one (PubChem CID 110212682) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one.

Molecular Properties

Compound Name17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
PubChem CID110212682
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one
SMILESCc1cc(C)n(CCC(=O)N2C3CCC2Cn2c(nc4ccccc4c2=O)C3)n1
InChIInChI=1S/C22H25N5O2/c1-14-11-15(2)26(24-14)10-9-21(28)27-16-7-8-17(27)13-25-20(12-16)23-19-6-4-3-5-18(19)22(25)29/h3-6,11,16-17H,7-10,12-13H2,1-2H3
InChIKeyAIFFHXILRMHWND-UHFFFAOYSA-N
XLogP2.22
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
The IUPAC name of 17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one (CID 110212682) is 17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one.
What is the SMILES notation for 17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
The canonical SMILES for 17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one is Cc1cc(C)n(CCC(=O)N2C3CCC2Cn2c(nc4ccccc4c2=O)C3)n1.
What is the InChIKey of 17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
The InChIKey is AIFFHXILRMHWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-14-11-15(2)26(24-14)10-9-21(28)27-16-7-8-17(27)13-25-20(12-16)23-19-6-4-3-5-18(19)22(25)29/h3-6,11,16-17H,7-10,12-13H2,1-2H3.
What are the key properties of 17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one?
17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one has a molecular weight of 391.48 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3,11,17-triazatetracyclo[12.2.1.03,12.05,10]heptadeca-5,7,9,11-tetraen-4-one is sourced from PubChem (CID 110212682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).