4-chloro-N-[[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]carbamothioyl]benzamide

C29H23ClFN5OS — CID 2324540

IUPAC4-chloro-N-[[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]carbamothioyl]benzamide
SMILESCc1cc(-c2cc(NC(=S)NC(=O)c3ccc(Cl)cc3)n(-c3ccccc3)n2)c(C)n1-c1ccccc1F
InChIInChI=1S/C29H23ClFN5OS/c1-18-16-23(19(2)35(18)26-11-7-6-10-24(26)31)25-17-27(36(34-25)22-8-4-3-5-9-22)32-29(38)33-28(37)20-12-14-21(30)15-13-20/h3-17H,1-2H3,(H2,32,33,37,38)
InChIKeySHTPJHFYGMKQEL-UHFFFAOYSA-N
MW544.06 g/mol
LogP6.87
Rot. Bonds5

About 4-chloro-N-[[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]carbamothioyl]benzamide

4-chloro-N-[[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]carbamothioyl]benzamide (PubChem CID 2324540) has the molecular formula C29H23ClFN5OS and a molecular weight of 544.06 g/mol. Its IUPAC name is 4-chloro-N-[[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]carbamothioyl]benzamide
PubChem CID2324540
Molecular FormulaC29H23ClFN5OS
Molecular Weight544.06 g/mol
Exact Mass543.13
IUPAC Name4-chloro-N-[[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]carbamothioyl]benzamide
SMILESCc1cc(-c2cc(NC(=S)NC(=O)c3ccc(Cl)cc3)n(-c3ccccc3)n2)c(C)n1-c1ccccc1F
InChIInChI=1S/C29H23ClFN5OS/c1-18-16-23(19(2)35(18)26-11-7-6-10-24(26)31)25-17-27(36(34-25)22-8-4-3-5-9-22)32-29(38)33-28(37)20-12-14-21(30)15-13-20/h3-17H,1-2H3,(H2,32,33,37,38)
InChIKeySHTPJHFYGMKQEL-UHFFFAOYSA-N
XLogP6.87
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.06
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide
CID 2323874
4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide
CID 2323868
N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]furan-2-carboxamide
CID 2323889
ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate
CID 59001357
4-fluoro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]benzamide
CID 46087927
N-[2-[(4-chlorobenzoyl)amino]phenyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55881703
4-chloro-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]benzamide
CID 2352147
4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide
CID 46087774
4-chloro-N-[(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 23096867
3-chloro-4-fluoro-N-[1-(3-fluorophenyl)-3-phenylpyrazol-5-yl]benzamide
CID 46088012
4-[(4-chlorobenzoyl)amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzamide
CID 21369168
3,5-dichloro-N-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]benzamide
CID 46088105

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]carbamothioyl]benzamide (CID 2324540) is 4-chloro-N-[[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]carbamothioyl]benzamide is Cc1cc(-c2cc(NC(=S)NC(=O)c3ccc(Cl)cc3)n(-c3ccccc3)n2)c(C)n1-c1ccccc1F.
What is the InChIKey of 4-chloro-N-[[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]carbamothioyl]benzamide?
The InChIKey is SHTPJHFYGMKQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN5OS/c1-18-16-23(19(2)35(18)26-11-7-6-10-24(26)31)25-17-27(36(34-25)22-8-4-3-5-9-22)32-29(38)33-28(37)20-12-14-21(30)15-13-20/h3-17H,1-2H3,(H2,32,33,37,38).
What are the key properties of 4-chloro-N-[[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]carbamothioyl]benzamide?
4-chloro-N-[[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]carbamothioyl]benzamide has a molecular weight of 544.06 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 2324540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).