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

C17H12BrCl2N5O2S — CID 19397460

IUPAC1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Br)cc1
InChIInChI=1S/C17H12BrCl2N5O2S/c18-14-9-24(8-10-1-2-11(19)7-15(10)20)23-16(14)22-17(28)21-12-3-5-13(6-4-12)25(26)27/h1-7,9H,8H2,(H2,21,22,23,28)
InChIKeyRBRLOYGJEMNDTO-UHFFFAOYSA-N
MW501.19 g/mol
LogP5.72
Rot. Bonds5

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

1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea (PubChem CID 19397460) has the molecular formula C17H12BrCl2N5O2S and a molecular weight of 501.19 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea
PubChem CID19397460
Molecular FormulaC17H12BrCl2N5O2S
Molecular Weight501.19 g/mol
Exact Mass498.93
IUPAC Name1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Br)cc1
InChIInChI=1S/C17H12BrCl2N5O2S/c18-14-9-24(8-10-1-2-11(19)7-15(10)20)23-16(14)22-17(28)21-12-3-5-13(6-4-12)25(26)27/h1-7,9H,8H2,(H2,21,22,23,28)
InChIKeyRBRLOYGJEMNDTO-UHFFFAOYSA-N
XLogP5.72
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.19
LogP ≤ 55.72
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-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea
CID 19399092
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19403578
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19399081
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19401650
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399082
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276849
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea
CID 19679349
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266527
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539879
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19392822
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
CID 19393342
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea
CID 1295059

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea (CID 19397460) is 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea is O=[N+]([O-])c1ccc(NC(=S)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Br)cc1.
What is the InChIKey of 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea?
The InChIKey is RBRLOYGJEMNDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl2N5O2S/c18-14-9-24(8-10-1-2-11(19)7-15(10)20)23-16(14)22-17(28)21-12-3-5-13(6-4-12)25(26)27/h1-7,9H,8H2,(H2,21,22,23,28).
What are the key properties of 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea?
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea has a molecular weight of 501.19 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 19397460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).