5-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

C22H19ClF2N4O3 — CID 135290368

IUPAC5-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCC1(C)CC(Cl)C2c3cc(-c4cnn(C(F)F)c4)ccc3-c3cc(=O)c(C(=O)O)cn3N21
InChIInChI=1S/C22H19ClF2N4O3/c1-22(2)7-16(23)19-14-5-11(12-8-26-27(9-12)21(24)25)3-4-13(14)17-6-18(30)15(20(31)32)10-28(17)29(19)22/h3-6,8-10,16,19,21H,7H2,1-2H3,(H,31,32)
InChIKeyAJEAFNQZZJJION-UHFFFAOYSA-N
MW460.87 g/mol
LogP4.25
Rot. Bonds3

About 5-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

5-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (PubChem CID 135290368) has the molecular formula C22H19ClF2N4O3 and a molecular weight of 460.87 g/mol. Its IUPAC name is 5-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid.

Molecular Properties

Compound Name5-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
PubChem CID135290368
Molecular FormulaC22H19ClF2N4O3
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC Name5-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCC1(C)CC(Cl)C2c3cc(-c4cnn(C(F)F)c4)ccc3-c3cc(=O)c(C(=O)O)cn3N21
InChIInChI=1S/C22H19ClF2N4O3/c1-22(2)7-16(23)19-14-5-11(12-8-26-27(9-12)21(24)25)3-4-13(14)17-6-18(30)15(20(31)32)10-28(17)29(19)22/h3-6,8-10,16,19,21H,7H2,1-2H3,(H,31,32)
InChIKeyAJEAFNQZZJJION-UHFFFAOYSA-N
XLogP4.25
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The IUPAC name of 5-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (CID 135290368) is 5-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid.
What is the SMILES notation for 5-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The canonical SMILES for 5-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is CC1(C)CC(Cl)C2c3cc(-c4cnn(C(F)F)c4)ccc3-c3cc(=O)c(C(=O)O)cn3N21.
What is the InChIKey of 5-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The InChIKey is AJEAFNQZZJJION-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3/c1-22(2)7-16(23)19-14-5-11(12-8-26-27(9-12)21(24)25)3-4-13(14)17-6-18(30)15(20(31)32)10-28(17)29(19)22/h3-6,8-10,16,19,21H,7H2,1-2H3,(H,31,32).
What are the key properties of 5-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
5-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid has a molecular weight of 460.87 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is sourced from PubChem (CID 135290368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).