N-[2-bromo-4-chloro-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide

C23H20BrCl2N5O3S — CID 175083021

IUPACN-[2-bromo-4-chloro-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide
SMILESCCCNC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(OC2CC(=S)C2)nn1-c1ncccc1Cl
InChIInChI=1S/C23H20BrCl2N5O3S/c1-2-5-28-22(32)15-7-12(25)8-16(24)20(15)29-23(33)18-11-19(34-13-9-14(35)10-13)30-31(18)21-17(26)4-3-6-27-21/h3-4,6-8,11,13H,2,5,9-10H2,1H3,(H,28,32)(H,29,33)
InChIKeyQDYCSRWBXARJPH-UHFFFAOYSA-N
MW597.32 g/mol
LogP5.64
Rot. Bonds8

About N-[2-bromo-4-chloro-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide

N-[2-bromo-4-chloro-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide (PubChem CID 175083021) has the molecular formula C23H20BrCl2N5O3S and a molecular weight of 597.32 g/mol. Its IUPAC name is N-[2-bromo-4-chloro-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-bromo-4-chloro-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide
PubChem CID175083021
Molecular FormulaC23H20BrCl2N5O3S
Molecular Weight597.32 g/mol
Exact Mass594.98
IUPAC NameN-[2-bromo-4-chloro-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide
SMILESCCCNC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(OC2CC(=S)C2)nn1-c1ncccc1Cl
InChIInChI=1S/C23H20BrCl2N5O3S/c1-2-5-28-22(32)15-7-12(25)8-16(24)20(15)29-23(33)18-11-19(34-13-9-14(35)10-13)30-31(18)21-17(26)4-3-6-27-21/h3-4,6-8,11,13H,2,5,9-10H2,1H3,(H,28,32)(H,29,33)
InChIKeyQDYCSRWBXARJPH-UHFFFAOYSA-N
XLogP5.64
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.32
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide
CID 175077762
N-[2-bromo-4-chloro-6-(cyclopropylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1-oxothietan-3-yl)oxypyrazole-5-carboxamide
CID 139371031
N-[2-bromo-4-chloro-6-(methoxycarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
CID 139371190
3-bromo-N-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 66601493
N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
CID 175077715
N-[4-chloro-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide
CID 139371377
3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 141464590
N-[2-bromo-4-chloro-6-[(2-methyl-3-oxo-1,2-oxazolidin-4-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 151467614
N-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
CID 175086276
N-[2-bromo-4-chloro-6-(methylcarbamoyl)phenyl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 58202211
tert-butyl 3-[1-(3-chloro-2-pyridinyl)-5-[[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]oxyazetidine-1-carboxylate
CID 139370788
3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride
CID 175324124

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-chloro-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide?
The IUPAC name of N-[2-bromo-4-chloro-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide (CID 175083021) is N-[2-bromo-4-chloro-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide.
What is the SMILES notation for N-[2-bromo-4-chloro-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide?
The canonical SMILES for N-[2-bromo-4-chloro-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide is CCCNC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(OC2CC(=S)C2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[2-bromo-4-chloro-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide?
The InChIKey is QDYCSRWBXARJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2N5O3S/c1-2-5-28-22(32)15-7-12(25)8-16(24)20(15)29-23(33)18-11-19(34-13-9-14(35)10-13)30-31(18)21-17(26)4-3-6-27-21/h3-4,6-8,11,13H,2,5,9-10H2,1H3,(H,28,32)(H,29,33).
What are the key properties of N-[2-bromo-4-chloro-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide?
N-[2-bromo-4-chloro-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide has a molecular weight of 597.32 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-chloro-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide is sourced from PubChem (CID 175083021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).