N-[2-bromo-4-chloro-6-(cyclopropylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1-oxothietan-3-yl)oxypyrazole-5-carboxamide

C23H20BrCl2N5O4S — CID 139371031

IUPACN-[2-bromo-4-chloro-6-(cyclopropylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1-oxothietan-3-yl)oxypyrazole-5-carboxamide
SMILESO=C(NCC1CC1)c1cc(Cl)cc(Br)c1NC(=O)c1cc(OC2CS(=O)C2)nn1-c1ncccc1Cl
InChIInChI=1S/C23H20BrCl2N5O4S/c24-16-7-13(25)6-15(22(32)28-9-12-3-4-12)20(16)29-23(33)18-8-19(35-14-10-36(34)11-14)30-31(18)21-17(26)2-1-5-27-21/h1-2,5-8,12,14H,3-4,9-11H2,(H,28,32)(H,29,33)
InChIKeyPKMMYKFANMHTIQ-UHFFFAOYSA-N
MW613.32 g/mol
LogP4.24
Rot. Bonds8

About N-[2-bromo-4-chloro-6-(cyclopropylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1-oxothietan-3-yl)oxypyrazole-5-carboxamide

N-[2-bromo-4-chloro-6-(cyclopropylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1-oxothietan-3-yl)oxypyrazole-5-carboxamide (PubChem CID 139371031) has the molecular formula C23H20BrCl2N5O4S and a molecular weight of 613.32 g/mol. Its IUPAC name is N-[2-bromo-4-chloro-6-(cyclopropylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1-oxothietan-3-yl)oxypyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-bromo-4-chloro-6-(cyclopropylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1-oxothietan-3-yl)oxypyrazole-5-carboxamide
PubChem CID139371031
Molecular FormulaC23H20BrCl2N5O4S
Molecular Weight613.32 g/mol
Exact Mass610.98
IUPAC NameN-[2-bromo-4-chloro-6-(cyclopropylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1-oxothietan-3-yl)oxypyrazole-5-carboxamide
SMILESO=C(NCC1CC1)c1cc(Cl)cc(Br)c1NC(=O)c1cc(OC2CS(=O)C2)nn1-c1ncccc1Cl
InChIInChI=1S/C23H20BrCl2N5O4S/c24-16-7-13(25)6-15(22(32)28-9-12-3-4-12)20(16)29-23(33)18-8-19(35-14-10-36(34)11-14)30-31(18)21-17(26)2-1-5-27-21/h1-2,5-8,12,14H,3-4,9-11H2,(H,28,32)(H,29,33)
InChIKeyPKMMYKFANMHTIQ-UHFFFAOYSA-N
XLogP4.24
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.32
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-bromo-4-chloro-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide
CID 175083021
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-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 66601493
N-[2-bromo-4-chloro-6-(methoxycarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
CID 139371190
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-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
CID 175077715
3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride
CID 175324124
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
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
3-bromo-N-[4-chloro-2-methyl-6-(oxetan-2-ylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 68934993
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide
CID 155756181

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-chloro-6-(cyclopropylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1-oxothietan-3-yl)oxypyrazole-5-carboxamide?
The IUPAC name of N-[2-bromo-4-chloro-6-(cyclopropylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1-oxothietan-3-yl)oxypyrazole-5-carboxamide (CID 139371031) is N-[2-bromo-4-chloro-6-(cyclopropylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1-oxothietan-3-yl)oxypyrazole-5-carboxamide.
What is the SMILES notation for N-[2-bromo-4-chloro-6-(cyclopropylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1-oxothietan-3-yl)oxypyrazole-5-carboxamide?
The canonical SMILES for N-[2-bromo-4-chloro-6-(cyclopropylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1-oxothietan-3-yl)oxypyrazole-5-carboxamide is O=C(NCC1CC1)c1cc(Cl)cc(Br)c1NC(=O)c1cc(OC2CS(=O)C2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[2-bromo-4-chloro-6-(cyclopropylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1-oxothietan-3-yl)oxypyrazole-5-carboxamide?
The InChIKey is PKMMYKFANMHTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2N5O4S/c24-16-7-13(25)6-15(22(32)28-9-12-3-4-12)20(16)29-23(33)18-8-19(35-14-10-36(34)11-14)30-31(18)21-17(26)2-1-5-27-21/h1-2,5-8,12,14H,3-4,9-11H2,(H,28,32)(H,29,33).
What are the key properties of N-[2-bromo-4-chloro-6-(cyclopropylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1-oxothietan-3-yl)oxypyrazole-5-carboxamide?
N-[2-bromo-4-chloro-6-(cyclopropylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1-oxothietan-3-yl)oxypyrazole-5-carboxamide has a molecular weight of 613.32 g/mol, XLogP of 4.24, 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-(cyclopropylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1-oxothietan-3-yl)oxypyrazole-5-carboxamide is sourced from PubChem (CID 139371031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).