N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide

C16H14F3N5O2S — CID 90615556

IUPACN-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NCCn1nc(C(F)(F)F)c2c1CCOC2)c1ccc2nsnc2c1
InChIInChI=1S/C16H14F3N5O2S/c17-16(18,19)14-10-8-26-6-3-13(10)24(21-14)5-4-20-15(25)9-1-2-11-12(7-9)23-27-22-11/h1-2,7H,3-6,8H2,(H,20,25)
InChIKeyBOABONWSWRJSMB-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.41
Rot. Bonds4

About N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 90615556) has the molecular formula C16H14F3N5O2S and a molecular weight of 397.38 g/mol. Its IUPAC name is N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID90615556
Molecular FormulaC16H14F3N5O2S
Molecular Weight397.38 g/mol
Exact Mass397.08
IUPAC NameN-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NCCn1nc(C(F)(F)F)c2c1CCOC2)c1ccc2nsnc2c1
InChIInChI=1S/C16H14F3N5O2S/c17-16(18,19)14-10-8-26-6-3-13(10)24(21-14)5-4-20-15(25)9-1-2-11-12(7-9)23-27-22-11/h1-2,7H,3-6,8H2,(H,20,25)
InChIKeyBOABONWSWRJSMB-UHFFFAOYSA-N
XLogP2.41
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 90615556) is N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide is O=C(NCCn1nc(C(F)(F)F)c2c1CCOC2)c1ccc2nsnc2c1.
What is the InChIKey of N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is BOABONWSWRJSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O2S/c17-16(18,19)14-10-8-26-6-3-13(10)24(21-14)5-4-20-15(25)9-1-2-11-12(7-9)23-27-22-11/h1-2,7H,3-6,8H2,(H,20,25).
What are the key properties of N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 397.38 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 90615556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).