N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C21H21F3N4O4S — CID 155866161

IUPACN-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)NCC2OCCc3cn(Cc4ccccc4)nc32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4O2S.C2HF3O2/c1-13-21-16(12-26-13)19(24)20-9-17-18-15(7-8-25-17)11-23(22-18)10-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,11-12,17H,7-10H2,1H3,(H,20,24);(H,6,7)
InChIKeyGEPRXXHSKPNRCE-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.37
Rot. Bonds5

About N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155866161) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155866161
Molecular FormulaC21H21F3N4O4S
Molecular Weight482.48 g/mol
Exact Mass482.12
IUPAC NameN-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)NCC2OCCc3cn(Cc4ccccc4)nc32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4O2S.C2HF3O2/c1-13-21-16(12-26-13)19(24)20-9-17-18-15(7-8-25-17)11-23(22-18)10-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,11-12,17H,7-10H2,1H3,(H,20,24);(H,6,7)
InChIKeyGEPRXXHSKPNRCE-UHFFFAOYSA-N
XLogP3.37
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155866161) is N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(C(=O)NCC2OCCc3cn(Cc4ccccc4)nc32)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GEPRXXHSKPNRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S.C2HF3O2/c1-13-21-16(12-26-13)19(24)20-9-17-18-15(7-8-25-17)11-23(22-18)10-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,11-12,17H,7-10H2,1H3,(H,20,24);(H,6,7).
What are the key properties of N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 482.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).