11-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-(4-fluorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C22H21FN6O2 — CID 146160714

IUPAC11-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-(4-fluorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1n[nH]c(C)c1CC(=O)N1CCc2nc3cc(-c4ccc(F)cc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C22H21FN6O2/c1-12-16(13(2)26-25-12)9-21(30)28-8-7-18-17(11-28)22(31)29-20(24-18)10-19(27-29)14-3-5-15(23)6-4-14/h3-6,10,27H,7-9,11H2,1-2H3,(H,25,26)
InChIKeyCSEJLUMDCJKULU-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.30
Rot. Bonds3

About 11-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-(4-fluorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-(4-fluorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 146160714) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 11-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-(4-fluorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-(4-fluorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID146160714
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name11-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-(4-fluorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1n[nH]c(C)c1CC(=O)N1CCc2nc3cc(-c4ccc(F)cc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C22H21FN6O2/c1-12-16(13(2)26-25-12)9-21(30)28-8-7-18-17(11-28)22(31)29-20(24-18)10-19(27-29)14-3-5-15(23)6-4-14/h3-6,10,27H,7-9,11H2,1-2H3,(H,25,26)
InChIKeyCSEJLUMDCJKULU-UHFFFAOYSA-N
XLogP2.30
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-(4-fluorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-(4-fluorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 146160714) is 11-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-(4-fluorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-(4-fluorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-(4-fluorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is Cc1n[nH]c(C)c1CC(=O)N1CCc2nc3cc(-c4ccc(F)cc4)[nH]n3c(=O)c2C1.
What is the InChIKey of 11-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-(4-fluorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is CSEJLUMDCJKULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-12-16(13(2)26-25-12)9-21(30)28-8-7-18-17(11-28)22(31)29-20(24-18)10-19(27-29)14-3-5-15(23)6-4-14/h3-6,10,27H,7-9,11H2,1-2H3,(H,25,26).
What are the key properties of 11-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-(4-fluorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-(4-fluorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 420.45 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-(4-fluorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 146160714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).