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

C17H12Cl3N5O2S — CID 19401650

IUPAC1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2nn(Cc3c(Cl)cccc3Cl)cc2Cl)cc1
InChIInChI=1S/C17H12Cl3N5O2S/c18-13-2-1-3-14(19)12(13)8-24-9-15(20)16(23-24)22-17(28)21-10-4-6-11(7-5-10)25(26)27/h1-7,9H,8H2,(H2,21,22,23,28)
InChIKeyQVKVOXMIXCPYEW-UHFFFAOYSA-N
MW456.74 g/mol
LogP5.61
Rot. Bonds5

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

1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea (PubChem CID 19401650) has the molecular formula C17H12Cl3N5O2S and a molecular weight of 456.74 g/mol. Its IUPAC name is 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea
PubChem CID19401650
Molecular FormulaC17H12Cl3N5O2S
Molecular Weight456.74 g/mol
Exact Mass454.98
IUPAC Name1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2nn(Cc3c(Cl)cccc3Cl)cc2Cl)cc1
InChIInChI=1S/C17H12Cl3N5O2S/c18-13-2-1-3-14(19)12(13)8-24-9-15(20)16(23-24)22-17(28)21-10-4-6-11(7-5-10)25(26)27/h1-7,9H,8H2,(H2,21,22,23,28)
InChIKeyQVKVOXMIXCPYEW-UHFFFAOYSA-N
XLogP5.61
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.74
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19405411
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19397460
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555640
1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
CID 19399488
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 19401662
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403308
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403280
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401518
1-(4-nitrophenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 4771199
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea
CID 17375284
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539237
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-phenylthiourea
CID 19401206

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea (CID 19401650) is 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea is O=[N+]([O-])c1ccc(NC(=S)Nc2nn(Cc3c(Cl)cccc3Cl)cc2Cl)cc1.
What is the InChIKey of 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea?
The InChIKey is QVKVOXMIXCPYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3N5O2S/c18-13-2-1-3-14(19)12(13)8-24-9-15(20)16(23-24)22-17(28)21-10-4-6-11(7-5-10)25(26)27/h1-7,9H,8H2,(H2,21,22,23,28).
What are the key properties of 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea?
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea has a molecular weight of 456.74 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 19401650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).