1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea

C17H10F5N5O2S — CID 4771199

IUPAC1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1
InChIInChI=1S/C17H10F5N5O2S/c18-12-10(13(19)15(21)16(22)14(12)20)7-26-6-5-11(25-26)24-17(30)23-8-1-3-9(4-2-8)27(28)29/h1-6H,7H2,(H2,23,24,25,30)
InChIKeyUDRBBPHYEQVZFZ-UHFFFAOYSA-N
MW443.36 g/mol
LogP4.34
Rot. Bonds5

About 1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea

1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 4771199) has the molecular formula C17H10F5N5O2S and a molecular weight of 443.36 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID4771199
Molecular FormulaC17H10F5N5O2S
Molecular Weight443.36 g/mol
Exact Mass443.05
IUPAC Name1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1
InChIInChI=1S/C17H10F5N5O2S/c18-12-10(13(19)15(21)16(22)14(12)20)7-26-6-5-11(25-26)24-17(30)23-8-1-3-9(4-2-8)27(28)29/h1-6H,7H2,(H2,23,24,25,30)
InChIKeyUDRBBPHYEQVZFZ-UHFFFAOYSA-N
XLogP4.34
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286696
3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286430
2-methyl-2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19286857
3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286417
1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea
CID 17284114
1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397013
1-(2,3-dimethylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19396989
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19401650
3-[(4-nitrophenoxy)methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286553
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19407162
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19405411
1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea
CID 19403645

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 4771199) is 1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is O=[N+]([O-])c1ccc(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is UDRBBPHYEQVZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F5N5O2S/c18-12-10(13(19)15(21)16(22)14(12)20)7-26-6-5-11(25-26)24-17(30)23-8-1-3-9(4-2-8)27(28)29/h1-6H,7H2,(H2,23,24,25,30).
What are the key properties of 1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea?
1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 443.36 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 4771199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).