2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-6H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl)-1,3,4-thiadiazole

C18H14FN6S+ — CID 122456951

IUPAC2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-6H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl)-1,3,4-thiadiazole
SMILESCn1cc2c(c1)C[N+](c1nnc(-c3ccc(-c4cn[nH]c4)cc3F)s1)=C2
InChIInChI=1S/C18H14FN6S/c1-24-7-13-9-25(10-14(13)8-24)18-23-22-17(26-18)15-3-2-11(4-16(15)19)12-5-20-21-6-12/h2-9H,10H2,1H3,(H,20,21)/q+1
InChIKeyMMRJBAMVPUTPNH-UHFFFAOYSA-N
MW365.42 g/mol
LogP3.35
Rot. Bonds3

About 2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-6H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl)-1,3,4-thiadiazole

2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-6H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl)-1,3,4-thiadiazole (PubChem CID 122456951) has the molecular formula C18H14FN6S+ and a molecular weight of 365.42 g/mol. Its IUPAC name is 2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-6H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-6H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl)-1,3,4-thiadiazole
PubChem CID122456951
Molecular FormulaC18H14FN6S+
Molecular Weight365.42 g/mol
Exact Mass365.10
IUPAC Name2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-6H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl)-1,3,4-thiadiazole
SMILESCn1cc2c(c1)C[N+](c1nnc(-c3ccc(-c4cn[nH]c4)cc3F)s1)=C2
InChIInChI=1S/C18H14FN6S/c1-24-7-13-9-25(10-14(13)8-24)18-23-22-17(26-18)15-3-2-11(4-16(15)19)12-5-20-21-6-12/h2-9H,10H2,1H3,(H,20,21)/q+1
InChIKeyMMRJBAMVPUTPNH-UHFFFAOYSA-N
XLogP3.35
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazole
CID 90282542
4-(4-fluoro-3-methylphenyl)-1H-pyrazole
CID 118018809
8-fluoro-2-methyl-6-[3-(1H-pyrazol-4-yl)phenyl]imidazo[1,2-a]pyridine
CID 167969550
2-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-1,3,4-thiadiazole
CID 90282403
4-(4-fluorophenyl)-1H-pyrazole
CID 15376482
2-[6-[[(1R,2S)-2-fluorocyclopentyl]-methylamino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 161096427
2-[6-[[(1S,2S)-2-fluorocyclopentyl]-methylamino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 158476257
4-fluoro-3-methyl-6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyridine
CID 171655802
5-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridazin-3-amine
CID 167524453
2-[3-(1,2,2,6,6-pentamethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156699074
2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 159351483
2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155082853

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-6H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-6H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl)-1,3,4-thiadiazole (CID 122456951) is 2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-6H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-6H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-6H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl)-1,3,4-thiadiazole is Cn1cc2c(c1)C[N+](c1nnc(-c3ccc(-c4cn[nH]c4)cc3F)s1)=C2.
What is the InChIKey of 2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-6H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl)-1,3,4-thiadiazole?
The InChIKey is MMRJBAMVPUTPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN6S/c1-24-7-13-9-25(10-14(13)8-24)18-23-22-17(26-18)15-3-2-11(4-16(15)19)12-5-20-21-6-12/h2-9H,10H2,1H3,(H,20,21)/q+1.
What are the key properties of 2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-6H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl)-1,3,4-thiadiazole?
2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-6H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl)-1,3,4-thiadiazole has a molecular weight of 365.42 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-5-(2-methyl-6H-pyrrolo[3,4-c]pyrrol-5-ium-5-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 122456951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).