3-bromo-N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-[(2E,4Z)-3-chloro-2-(methylamino)hexa-2,4-dienyl]pyrazole-5-carboxamide

C21H24Br2ClN5O2 — CID 143057429

IUPAC3-bromo-N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-[(2E,4Z)-3-chloro-2-(methylamino)hexa-2,4-dienyl]pyrazole-5-carboxamide
SMILESC/C=C\C(Cl)=C(\Cn1nc(Br)cc1C(=O)Nc1c(C)cc(Br)cc1C(=O)NCC)NC
InChIInChI=1S/C21H24Br2ClN5O2/c1-5-7-15(24)16(25-4)11-29-17(10-18(23)28-29)21(31)27-19-12(3)8-13(22)9-14(19)20(30)26-6-2/h5,7-10,25H,6,11H2,1-4H3,(H,26,30)(H,27,31)/b7-5-,16-15+
InChIKeyUMSFKLJVPDTPOK-DLPCUNJASA-N
MW573.72 g/mol
LogP4.96
Rot. Bonds8

About 3-bromo-N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-[(2E,4Z)-3-chloro-2-(methylamino)hexa-2,4-dienyl]pyrazole-5-carboxamide

3-bromo-N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-[(2E,4Z)-3-chloro-2-(methylamino)hexa-2,4-dienyl]pyrazole-5-carboxamide (PubChem CID 143057429) has the molecular formula C21H24Br2ClN5O2 and a molecular weight of 573.72 g/mol. Its IUPAC name is 3-bromo-N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-[(2E,4Z)-3-chloro-2-(methylamino)hexa-2,4-dienyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-[(2E,4Z)-3-chloro-2-(methylamino)hexa-2,4-dienyl]pyrazole-5-carboxamide
PubChem CID143057429
Molecular FormulaC21H24Br2ClN5O2
Molecular Weight573.72 g/mol
Exact Mass571.00
IUPAC Name3-bromo-N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-[(2E,4Z)-3-chloro-2-(methylamino)hexa-2,4-dienyl]pyrazole-5-carboxamide
SMILESC/C=C\C(Cl)=C(\Cn1nc(Br)cc1C(=O)Nc1c(C)cc(Br)cc1C(=O)NCC)NC
InChIInChI=1S/C21H24Br2ClN5O2/c1-5-7-15(24)16(25-4)11-29-17(10-18(23)28-29)21(31)27-19-12(3)8-13(22)9-14(19)20(30)26-6-2/h5,7-10,25H,6,11H2,1-4H3,(H,26,30)(H,27,31)/b7-5-,16-15+
InChIKeyUMSFKLJVPDTPOK-DLPCUNJASA-N
XLogP4.96
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
CID 171813239
3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 171813308
N-(4-bromo-2-carbamoyl-6-methylphenyl)-3-chloro-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
CID 171813441
2-amino-5-bromo-N-ethyl-3-methylbenzamide
CID 169100332
3-bromo-N-ethyl-1-methylpyrazole-5-carboxamide
CID 131153893
2-[(1E,3Z)-1-amino-2-methylpenta-1,3-dienyl]-N-[2,4-dichloro-6-(ethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide;propane
CID 143057359
3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(oxolan-3-yl)pyrazole-5-carboxamide
CID 171813220
[2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
CID 153030082
3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 150047595
N-(4-bromo-2,6-dimethylphenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 62721395
N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 163880383
[2-[3-bromo-5-[[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
CID 147661338

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-[(2E,4Z)-3-chloro-2-(methylamino)hexa-2,4-dienyl]pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-[(2E,4Z)-3-chloro-2-(methylamino)hexa-2,4-dienyl]pyrazole-5-carboxamide (CID 143057429) is 3-bromo-N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-[(2E,4Z)-3-chloro-2-(methylamino)hexa-2,4-dienyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-[(2E,4Z)-3-chloro-2-(methylamino)hexa-2,4-dienyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-[(2E,4Z)-3-chloro-2-(methylamino)hexa-2,4-dienyl]pyrazole-5-carboxamide is C/C=C\C(Cl)=C(\Cn1nc(Br)cc1C(=O)Nc1c(C)cc(Br)cc1C(=O)NCC)NC.
What is the InChIKey of 3-bromo-N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-[(2E,4Z)-3-chloro-2-(methylamino)hexa-2,4-dienyl]pyrazole-5-carboxamide?
The InChIKey is UMSFKLJVPDTPOK-DLPCUNJASA-N. The full InChI is InChI=1S/C21H24Br2ClN5O2/c1-5-7-15(24)16(25-4)11-29-17(10-18(23)28-29)21(31)27-19-12(3)8-13(22)9-14(19)20(30)26-6-2/h5,7-10,25H,6,11H2,1-4H3,(H,26,30)(H,27,31)/b7-5-,16-15+.
What are the key properties of 3-bromo-N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-[(2E,4Z)-3-chloro-2-(methylamino)hexa-2,4-dienyl]pyrazole-5-carboxamide?
3-bromo-N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-[(2E,4Z)-3-chloro-2-(methylamino)hexa-2,4-dienyl]pyrazole-5-carboxamide has a molecular weight of 573.72 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-[(2E,4Z)-3-chloro-2-(methylamino)hexa-2,4-dienyl]pyrazole-5-carboxamide is sourced from PubChem (CID 143057429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).