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

C19H24F3N7O3 — CID 155839990

IUPACN-cyclopropyl-5-[(1-methylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3Cc4nnc(C(=O)NC5CC5)n4CC3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N7O.C2HF3O2/c1-22-6-11(5-18-22)7-23-8-12-4-15-20-21-16(17(25)19-14-2-3-14)24(15)10-13(12)9-23;3-2(4,5)1(6)7/h5-6,12-14H,2-4,7-10H2,1H3,(H,19,25);(H,6,7)
InChIKeyYSYOYQKSVIRHSI-UHFFFAOYSA-N
MW455.44 g/mol
LogP0.84
Rot. Bonds4

About N-cyclopropyl-5-[(1-methylpyrazol-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-methylpyrazol-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 155839990) has the molecular formula C19H24F3N7O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is N-cyclopropyl-5-[(1-methylpyrazol-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-methylpyrazol-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 CID155839990
Molecular FormulaC19H24F3N7O3
Molecular Weight455.44 g/mol
Exact Mass455.19
IUPAC NameN-cyclopropyl-5-[(1-methylpyrazol-4-yl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3Cc4nnc(C(=O)NC5CC5)n4CC3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N7O.C2HF3O2/c1-22-6-11(5-18-22)7-23-8-12-4-15-20-21-16(17(25)19-14-2-3-14)24(15)10-13(12)9-23;3-2(4,5)1(6)7/h5-6,12-14H,2-4,7-10H2,1H3,(H,19,25);(H,6,7)
InChIKeyYSYOYQKSVIRHSI-UHFFFAOYSA-N
XLogP0.84
TPSA118.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-cyclopropyl-5-[(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-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 155839990) is N-cyclopropyl-5-[(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-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 Cn1cc(CN2CC3Cc4nnc(C(=O)NC5CC5)n4CC3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-5-[(1-methylpyrazol-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 YSYOYQKSVIRHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O.C2HF3O2/c1-22-6-11(5-18-22)7-23-8-12-4-15-20-21-16(17(25)19-14-2-3-14)24(15)10-13(12)9-23;3-2(4,5)1(6)7/h5-6,12-14H,2-4,7-10H2,1H3,(H,19,25);(H,6,7).
What are the key properties of N-cyclopropyl-5-[(1-methylpyrazol-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-methylpyrazol-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 455.44 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[(1-methylpyrazol-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 155839990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).