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

C20H15BrClN5O2 — CID 165110376

IUPAC2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-isocyano-N,3-dimethylbenzamide
SMILES[C-]#[N+]c1cc(C)c(CC(=O)c2cc(Br)nn2-c2ncccc2Cl)c(C(=O)NC)c1
InChIInChI=1S/C20H15BrClN5O2/c1-11-7-12(23-2)8-14(20(29)24-3)13(11)9-17(28)16-10-18(21)26-27(16)19-15(22)5-4-6-25-19/h4-8,10H,9H2,1,3H3,(H,24,29)
InChIKeyWVJJYTWIFLTUMI-UHFFFAOYSA-N
MW472.73 g/mol
LogP4.33
Rot. Bonds5

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

2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-isocyano-N,3-dimethylbenzamide (PubChem CID 165110376) has the molecular formula C20H15BrClN5O2 and a molecular weight of 472.73 g/mol. Its IUPAC name is 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-isocyano-N,3-dimethylbenzamide.

Molecular Properties

Compound Name2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-isocyano-N,3-dimethylbenzamide
PubChem CID165110376
Molecular FormulaC20H15BrClN5O2
Molecular Weight472.73 g/mol
Exact Mass471.01
IUPAC Name2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-isocyano-N,3-dimethylbenzamide
SMILES[C-]#[N+]c1cc(C)c(CC(=O)c2cc(Br)nn2-c2ncccc2Cl)c(C(=O)NC)c1
InChIInChI=1S/C20H15BrClN5O2/c1-11-7-12(23-2)8-14(20(29)24-3)13(11)9-17(28)16-10-18(21)26-27(16)19-15(22)5-4-6-25-19/h4-8,10H,9H2,1,3H3,(H,24,29)
InChIKeyWVJJYTWIFLTUMI-UHFFFAOYSA-N
XLogP4.33
TPSA81.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.73
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3-oxopropyl]-5-chloro-N,3-dimethylbenzamide
CID 164597899
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide
CID 155666892
1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5-methyltetrazol-2-yl)methyl]pyrazole-5-carboxamide
CID 147588212
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
1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58559399
2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-N,3-dimethylbenzamide
CID 58507414
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
3-bromo-N-(4-chloro-2-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 141285430
3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[2-(methylamino)-2-oxoethyl]phenyl]pyrazole-5-carboxamide
CID 123831656
5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[N-formyl-2-(methanesulfonamido)anilino]methyl]pyrazol-5-yl]-2-oxoethyl]-N,3-dimethylbenzamide
CID 58056995
6-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-N,5-dimethylpyrazolo[1,5-a]pyridine-7-carboxamide
CID 142609300

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-isocyano-N,3-dimethylbenzamide?
The IUPAC name of 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-isocyano-N,3-dimethylbenzamide (CID 165110376) is 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-isocyano-N,3-dimethylbenzamide.
What is the SMILES notation for 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-isocyano-N,3-dimethylbenzamide?
The canonical SMILES for 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-isocyano-N,3-dimethylbenzamide is [C-]#[N+]c1cc(C)c(CC(=O)c2cc(Br)nn2-c2ncccc2Cl)c(C(=O)NC)c1.
What is the InChIKey of 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-isocyano-N,3-dimethylbenzamide?
The InChIKey is WVJJYTWIFLTUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClN5O2/c1-11-7-12(23-2)8-14(20(29)24-3)13(11)9-17(28)16-10-18(21)26-27(16)19-15(22)5-4-6-25-19/h4-8,10H,9H2,1,3H3,(H,24,29).
What are the key properties of 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-isocyano-N,3-dimethylbenzamide?
2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-isocyano-N,3-dimethylbenzamide has a molecular weight of 472.73 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-isocyano-N,3-dimethylbenzamide is sourced from PubChem (CID 165110376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).