(1R)-2,2-dibromo-N-[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide

C21H21Br4N3O3 — CID 99674036

IUPAC(1R)-2,2-dibromo-N-[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide
SMILESCc1c(N(C(=O)[C@@]2(C)CC2(Br)Br)C(=O)[C@@]2(C)CC2(Br)Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21Br4N3O3/c1-12-14(15(29)28(26(12)4)13-8-6-5-7-9-13)27(16(30)18(2)10-20(18,22)23)17(31)19(3)11-21(19,24)25/h5-9H,10-11H2,1-4H3/t18-,19-/m1/s1
InChIKeyFZROSCZMTWBJHB-RTBURBONSA-N
MW683.03 g/mol
LogP5.14
Rot. Bonds4

About (1R)-2,2-dibromo-N-[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide

(1R)-2,2-dibromo-N-[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide (PubChem CID 99674036) has the molecular formula C21H21Br4N3O3 and a molecular weight of 683.03 g/mol. Its IUPAC name is (1R)-2,2-dibromo-N-[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-2,2-dibromo-N-[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide
PubChem CID99674036
Molecular FormulaC21H21Br4N3O3
Molecular Weight683.03 g/mol
Exact Mass678.83
IUPAC Name(1R)-2,2-dibromo-N-[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide
SMILESCc1c(N(C(=O)[C@@]2(C)CC2(Br)Br)C(=O)[C@@]2(C)CC2(Br)Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21Br4N3O3/c1-12-14(15(29)28(26(12)4)13-8-6-5-7-9-13)27(16(30)18(2)10-20(18,22)23)17(31)19(3)11-21(19,24)25/h5-9H,10-11H2,1-4H3/t18-,19-/m1/s1
InChIKeyFZROSCZMTWBJHB-RTBURBONSA-N
XLogP5.14
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.03
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[benzenesulfonyl-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]acetate
CID 6960528
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860913
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 1127294
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitro-N-propan-2-ylbenzamide
CID 1360606
ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate
CID 9172927
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 78785930
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 78773635
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea
CID 1341532
4-(dimethylamino)-2-(4-hydroxyphenyl)-1,5-dimethylpyrazol-3-one
CID 46703450
1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one
CID 174506740
1-[(2-acetamidoacetyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-cyclopentylcyclohexane-1-carboxamide
CID 3237375

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2-dibromo-N-[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1R)-2,2-dibromo-N-[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide (CID 99674036) is (1R)-2,2-dibromo-N-[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-2,2-dibromo-N-[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1R)-2,2-dibromo-N-[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide is Cc1c(N(C(=O)[C@@]2(C)CC2(Br)Br)C(=O)[C@@]2(C)CC2(Br)Br)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (1R)-2,2-dibromo-N-[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide?
The InChIKey is FZROSCZMTWBJHB-RTBURBONSA-N. The full InChI is InChI=1S/C21H21Br4N3O3/c1-12-14(15(29)28(26(12)4)13-8-6-5-7-9-13)27(16(30)18(2)10-20(18,22)23)17(31)19(3)11-21(19,24)25/h5-9H,10-11H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of (1R)-2,2-dibromo-N-[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide?
(1R)-2,2-dibromo-N-[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide has a molecular weight of 683.03 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2-dibromo-N-[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 99674036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).