N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide

C18H17F3N4O4S — CID 86873576

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
SMILESCc1cc(NC(=O)c2cc3ccc(OC(F)(F)F)cc3[nH]2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H17F3N4O4S/c1-10-6-16(25(24-10)12-4-5-30(27,28)9-12)23-17(26)15-7-11-2-3-13(8-14(11)22-15)29-18(19,20)21/h2-3,6-8,12,22H,4-5,9H2,1H3,(H,23,26)
InChIKeyGLBRNFQUKPHAFJ-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.18
Rot. Bonds4

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide (PubChem CID 86873576) has the molecular formula C18H17F3N4O4S and a molecular weight of 442.42 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
PubChem CID86873576
Molecular FormulaC18H17F3N4O4S
Molecular Weight442.42 g/mol
Exact Mass442.09
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
SMILESCc1cc(NC(=O)c2cc3ccc(OC(F)(F)F)cc3[nH]2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H17F3N4O4S/c1-10-6-16(25(24-10)12-4-5-30(27,28)9-12)23-17(26)15-7-11-2-3-13(8-14(11)22-15)29-18(19,20)21/h2-3,6-8,12,22H,4-5,9H2,1H3,(H,23,26)
InChIKeyGLBRNFQUKPHAFJ-UHFFFAOYSA-N
XLogP3.18
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55556997
4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide
CID 39974922
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1H-indazole-3-carboxamide
CID 47827164
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide
CID 47785451
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2,6-dimethylquinoline-3-carboxamide
CID 75692533
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide
CID 47781441
2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide
CID 51194438
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
CID 30400131
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 51194492
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 51194484
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 97263711
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide
CID 30282998

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide (CID 86873576) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide is Cc1cc(NC(=O)c2cc3ccc(OC(F)(F)F)cc3[nH]2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide?
The InChIKey is GLBRNFQUKPHAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O4S/c1-10-6-16(25(24-10)12-4-5-30(27,28)9-12)23-17(26)15-7-11-2-3-13(8-14(11)22-15)29-18(19,20)21/h2-3,6-8,12,22H,4-5,9H2,1H3,(H,23,26).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide has a molecular weight of 442.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 86873576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).