N-acetyl-3-bromo-N-[2-bromo-4-chloro-6-[ethyl(methyl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C21H17Br2Cl2N5O3 — CID 156635316

IUPACN-acetyl-3-bromo-N-[2-bromo-4-chloro-6-[ethyl(methyl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCCN(C)C(=O)c1cc(Cl)cc(Br)c1N(C(C)=O)C(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C21H17Br2Cl2N5O3/c1-4-28(3)20(32)13-8-12(24)9-14(22)18(13)29(11(2)31)21(33)16-10-17(23)27-30(16)19-15(25)6-5-7-26-19/h5-10H,4H2,1-3H3
InChIKeyLMZDSXFYYXNTGW-UHFFFAOYSA-N
MW618.11 g/mol
LogP5.38
Rot. Bonds5

About N-acetyl-3-bromo-N-[2-bromo-4-chloro-6-[ethyl(methyl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

N-acetyl-3-bromo-N-[2-bromo-4-chloro-6-[ethyl(methyl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 156635316) has the molecular formula C21H17Br2Cl2N5O3 and a molecular weight of 618.11 g/mol. Its IUPAC name is N-acetyl-3-bromo-N-[2-bromo-4-chloro-6-[ethyl(methyl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-acetyl-3-bromo-N-[2-bromo-4-chloro-6-[ethyl(methyl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID156635316
Molecular FormulaC21H17Br2Cl2N5O3
Molecular Weight618.11 g/mol
Exact Mass614.91
IUPAC NameN-acetyl-3-bromo-N-[2-bromo-4-chloro-6-[ethyl(methyl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCCN(C)C(=O)c1cc(Cl)cc(Br)c1N(C(C)=O)C(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C21H17Br2Cl2N5O3/c1-4-28(3)20(32)13-8-12(24)9-14(22)18(13)29(11(2)31)21(33)16-10-17(23)27-30(16)19-15(25)6-5-7-26-19/h5-10H,4H2,1-3H3
InChIKeyLMZDSXFYYXNTGW-UHFFFAOYSA-N
XLogP5.38
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.11
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-acetyl-N-[2-[acetyl(ethyl)carbamoyl]-6-bromo-4-chlorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 156635325
3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-5-chlorobenzoyl chloride
CID 175539002
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(dimethylcarbamoyl)phenyl]-N-methylpyrazole-5-carboxamide
CID 155666900
2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-3,5-dichlorobenzoyl chloride
CID 175539000
2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-methylamino]-3,5-dichlorobenzoyl chloride
CID 175538991
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(diethylcarbamothioyl)phenyl]-N-methylpyrazole-5-carboxamide
CID 155666934
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide
CID 155666892
3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride
CID 175538981
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-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride
CID 175324124
3-bromo-N-[2-bromo-4-chloro-6-[[1-(dimethylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 71513222
ethyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl]-methylamino]carbamate
CID 59286902

Frequently Asked Questions

What is the IUPAC name of N-acetyl-3-bromo-N-[2-bromo-4-chloro-6-[ethyl(methyl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of N-acetyl-3-bromo-N-[2-bromo-4-chloro-6-[ethyl(methyl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 156635316) is N-acetyl-3-bromo-N-[2-bromo-4-chloro-6-[ethyl(methyl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-acetyl-3-bromo-N-[2-bromo-4-chloro-6-[ethyl(methyl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for N-acetyl-3-bromo-N-[2-bromo-4-chloro-6-[ethyl(methyl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is CCN(C)C(=O)c1cc(Cl)cc(Br)c1N(C(C)=O)C(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of N-acetyl-3-bromo-N-[2-bromo-4-chloro-6-[ethyl(methyl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is LMZDSXFYYXNTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2Cl2N5O3/c1-4-28(3)20(32)13-8-12(24)9-14(22)18(13)29(11(2)31)21(33)16-10-17(23)27-30(16)19-15(25)6-5-7-26-19/h5-10H,4H2,1-3H3.
What are the key properties of N-acetyl-3-bromo-N-[2-bromo-4-chloro-6-[ethyl(methyl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
N-acetyl-3-bromo-N-[2-bromo-4-chloro-6-[ethyl(methyl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 618.11 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-3-bromo-N-[2-bromo-4-chloro-6-[ethyl(methyl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 156635316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).