2-[3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3-oxopropyl]-5-chloro-N,3-dimethylbenzamide

C20H17BrCl2N4O2 — CID 164597899

IUPAC2-[3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3-oxopropyl]-5-chloro-N,3-dimethylbenzamide
SMILESCNC(=O)c1cc(Cl)cc(C)c1CCC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C20H17BrCl2N4O2/c1-11-8-12(22)9-14(20(29)24-2)13(11)5-6-17(28)16-10-18(21)26-27(16)19-15(23)4-3-7-25-19/h3-4,7-10H,5-6H2,1-2H3,(H,24,29)
InChIKeyMQIIHKFQEHRQKG-UHFFFAOYSA-N
MW496.19 g/mol
LogP4.82
Rot. Bonds6

About 2-[3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3-oxopropyl]-5-chloro-N,3-dimethylbenzamide

2-[3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3-oxopropyl]-5-chloro-N,3-dimethylbenzamide (PubChem CID 164597899) has the molecular formula C20H17BrCl2N4O2 and a molecular weight of 496.19 g/mol. Its IUPAC name is 2-[3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3-oxopropyl]-5-chloro-N,3-dimethylbenzamide.

Molecular Properties

Compound Name2-[3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3-oxopropyl]-5-chloro-N,3-dimethylbenzamide
PubChem CID164597899
Molecular FormulaC20H17BrCl2N4O2
Molecular Weight496.19 g/mol
Exact Mass493.99
IUPAC Name2-[3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3-oxopropyl]-5-chloro-N,3-dimethylbenzamide
SMILESCNC(=O)c1cc(Cl)cc(C)c1CCC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C20H17BrCl2N4O2/c1-11-8-12(22)9-14(20(29)24-2)13(11)5-6-17(28)16-10-18(21)26-27(16)19-15(23)4-3-7-25-19/h3-4,7-10H,5-6H2,1-2H3,(H,24,29)
InChIKeyMQIIHKFQEHRQKG-UHFFFAOYSA-N
XLogP4.82
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.19
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-isocyano-N,3-dimethylbenzamide
CID 165110376
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide
CID 155666892
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid
CID 121248607
3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;4-[2-(4-methylphenyl)ethylamino]-4-oxobutanoic acid
CID 71575523
3-bromo-N-(4-chloro-2-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 141285430
3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 150047595
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-methylpyrazole-5-carboxamide;3,5-dichloro-N-methyl-2-(methylamino)benzamide
CID 175051486
1-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]ethanone
CID 58157393
3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide
CID 10141961
N-[2-bromo-4-chloro-6-(methylcarbamoyl)phenyl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 58202211
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]-methylamino]-methylcarbamic acid
CID 67468671
3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 141464590

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3-oxopropyl]-5-chloro-N,3-dimethylbenzamide?
The IUPAC name of 2-[3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3-oxopropyl]-5-chloro-N,3-dimethylbenzamide (CID 164597899) is 2-[3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3-oxopropyl]-5-chloro-N,3-dimethylbenzamide.
What is the SMILES notation for 2-[3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3-oxopropyl]-5-chloro-N,3-dimethylbenzamide?
The canonical SMILES for 2-[3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3-oxopropyl]-5-chloro-N,3-dimethylbenzamide is CNC(=O)c1cc(Cl)cc(C)c1CCC(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of 2-[3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3-oxopropyl]-5-chloro-N,3-dimethylbenzamide?
The InChIKey is MQIIHKFQEHRQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrCl2N4O2/c1-11-8-12(22)9-14(20(29)24-2)13(11)5-6-17(28)16-10-18(21)26-27(16)19-15(23)4-3-7-25-19/h3-4,7-10H,5-6H2,1-2H3,(H,24,29).
What are the key properties of 2-[3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3-oxopropyl]-5-chloro-N,3-dimethylbenzamide?
2-[3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3-oxopropyl]-5-chloro-N,3-dimethylbenzamide has a molecular weight of 496.19 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3-oxopropyl]-5-chloro-N,3-dimethylbenzamide is sourced from PubChem (CID 164597899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).