N-cyclopropyl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid

C21H28F3N7O3 — CID 155844071

IUPACN-cyclopropyl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)n1cc(CN2CC3Cc4nnc(C(=O)NC5CC5)n4CC3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N7O.C2HF3O2/c1-12(2)26-8-13(6-20-26)7-24-9-14-5-17-22-23-18(19(27)21-16-3-4-16)25(17)11-15(14)10-24;3-2(4,5)1(6)7/h6,8,12,14-16H,3-5,7,9-11H2,1-2H3,(H,21,27);(H,6,7)
InChIKeyLGLXHSYHHOMRIW-UHFFFAOYSA-N
MW483.50 g/mol
LogP1.89
Rot. Bonds5

About N-cyclopropyl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid

N-cyclopropyl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155844071) has the molecular formula C21H28F3N7O3 and a molecular weight of 483.50 g/mol. Its IUPAC name is N-cyclopropyl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropyl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155844071
Molecular FormulaC21H28F3N7O3
Molecular Weight483.50 g/mol
Exact Mass483.22
IUPAC NameN-cyclopropyl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)n1cc(CN2CC3Cc4nnc(C(=O)NC5CC5)n4CC3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N7O.C2HF3O2/c1-12(2)26-8-13(6-20-26)7-24-9-14-5-17-22-23-18(19(27)21-16-3-4-16)25(17)11-15(14)10-24;3-2(4,5)1(6)7/h6,8,12,14-16H,3-5,7,9-11H2,1-2H3,(H,21,27);(H,6,7)
InChIKeyLGLXHSYHHOMRIW-UHFFFAOYSA-N
XLogP1.89
TPSA118.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-cyclopropyl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopropyl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid (CID 155844071) is N-cyclopropyl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopropyl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopropyl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid is CC(C)n1cc(CN2CC3Cc4nnc(C(=O)NC5CC5)n4CC3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LGLXHSYHHOMRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O.C2HF3O2/c1-12(2)26-8-13(6-20-26)7-24-9-14-5-17-22-23-18(19(27)21-16-3-4-16)25(17)11-15(14)10-24;3-2(4,5)1(6)7/h6,8,12,14-16H,3-5,7,9-11H2,1-2H3,(H,21,27);(H,6,7).
What are the key properties of N-cyclopropyl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid?
N-cyclopropyl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 483.50 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).