N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C24H25F3N4O4 — CID 69182437

IUPACN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2c(c1)CCN(C1CCC1)CC2)c1cc(-c2ccco2)[nH]n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O2.C2HF3O2/c27-22(20-14-19(24-25-20)21-5-2-12-28-21)23-17-7-6-15-8-10-26(18-3-1-4-18)11-9-16(15)13-17;3-2(4,5)1(6)7/h2,5-7,12-14,18H,1,3-4,8-11H2,(H,23,27)(H,24,25);(H,6,7)
InChIKeyUPZYFTMKTVNMFZ-UHFFFAOYSA-N
MW490.48 g/mol
LogP4.51
Rot. Bonds4

About N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69182437) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69182437
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2c(c1)CCN(C1CCC1)CC2)c1cc(-c2ccco2)[nH]n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O2.C2HF3O2/c27-22(20-14-19(24-25-20)21-5-2-12-28-21)23-17-7-6-15-8-10-26(18-3-1-4-18)11-9-16(15)13-17;3-2(4,5)1(6)7/h2,5-7,12-14,18H,1,3-4,8-11H2,(H,23,27)(H,24,25);(H,6,7)
InChIKeyUPZYFTMKTVNMFZ-UHFFFAOYSA-N
XLogP4.51
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 69182437) is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc2c(c1)CCN(C1CCC1)CC2)c1cc(-c2ccco2)[nH]n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UPZYFTMKTVNMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C2HF3O2/c27-22(20-14-19(24-25-20)21-5-2-12-28-21)23-17-7-6-15-8-10-26(18-3-1-4-18)11-9-16(15)13-17;3-2(4,5)1(6)7/h2,5-7,12-14,18H,1,3-4,8-11H2,(H,23,27)(H,24,25);(H,6,7).
What are the key properties of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 490.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69182437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).